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CAT: 0926-FD41374-01Size: 500 gDry Ice: NoHazardous: No
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CAT#:0926-FD41374-01Size:500 g
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CAS Number
6388-26-7
MDL Number
MFCD00266569
Smiles
CC1=CC (=C (C=C1N=NC2=C3C (=CC (=C2) S (=O) (=O) [O-]) C=C (C=C3O) S (=O) (=O) [O-]) OC) N=NC4=C (C5=C (C=C (C=C5C=C4S (=O) (=O) [O-]) S (=O) (=O) [O-]) NC6=NC (=NC (=N6) NC7=CC=C (C=C7) N=NC8=CC (=C (C=C8) O) C (=O) [O-]) NC9=CC=CC=C9) O.[Na+].[Na+].[Na+].[Na+].[Na+]
Molecular Formula
C50H38N12O18S4•Na5
Molecular Weight
1,338.12 g/mol
Controlled
No

Chemical Information

benzoic acid, 2-hydroxy-5-((4-((4-((8-hydroxy-7-((4-((8-hydroxy-3,6-disulfo-1-naphthalenyl)azo)-2-methoxy-5-methylphenyl)azo)-3,6-disulfo-1-naphthalenyl)amino)-6-(phenylamino)-1,3,5-triazin-2-yl)amino)phenyl)azo)-, pentasodium salt
CAS Number6388-26-7
PubChem CID16129668
IUPAC Namepentasodium;5-[[4-[[4-anilino-6-[[8-hydroxy-7-[[4-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-3,6-disulfonatonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-hydroxybenzoate
Molecular FormulaC50H33N12Na5O18S4
Molecular Weight1333.1
Topological Polar Surface Area521
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count30
Rotatable Bond Count13
Heavy Atom Count89
Formal Charge0
Complexity2740
SMILES
CC1=CC(=C(C=C1N=NC2=C3C(=CC(=C2)S(=O)(=O)[O-])C=C(C=C3O)S(=O)(=O)[O-])OC)N=NC4=C(C5=C(C=C(C=C5C=C4S(=O)(=O)[O-])S(=O)(=O)[O-])NC6=NC(=NC(=N6)NC7=CC=C(C=C7)N=NC8=CC(=C(C=C8)O)C(=O)[O-])NC9=CC=CC=C9)O.[Na+].[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/C50H38N12O18S4.5Na/c1-24-14-36(41(80-2)23-35(24)59-61-38-21-32(82(71,72)73)15-25-16-33(83(74,75)76)22-40(64)43(25)38)60-62-45-42(84(77,78)79)18-26-17-31(81(68,69)70)20-37(44(26)46(45)65)53-50-55-48(51-27-6-4-3-5-7-27)54-49(56-50)52-28-8-10-29(11-9-28)57-58-30-12-13-39(63)34(19-30)47(66)67;;;;;/h3-23,63-65H,1-2H3,(H,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H3,51,52,53,54,55,56);;;;;/q;5*+1/p-5
InChIKey
HTPJPKXFBLUBPI-UHFFFAOYSA-I
Chemical Structure
2D Structure
2D structure of benzoic acid, 2-hydroxy-5-((4-((4-((8-hydroxy-7-((4-((8-hydroxy-3,6-disulfo-1-naphthalenyl)azo)-2-methoxy-5-methylphenyl)azo)-3,6-disulfo-1-naphthalenyl)amino)-6-(phenylamino)-1,3,5-triazin-2-yl)amino)phenyl)azo)-, pentasodium salt
CAS: 6388-26-7
CID: 16129668
Formula: C50H33N12Na5O18S4
MW: 1333.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1333.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count30
Rotatable Bond Count13
Exact Mass1332.0407084
Monoisotopic Mass1332.0407084
Topological Polar Surface Area521 Ų
Heavy Atom Count89
Formal Charge0
Complexity2740
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count6
Compound Is CanonicalizedYes

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