Fluorescent brightener 357

CAT: 0926-FF179133-01Size: 10 KgDry Ice: NoHazardous: No

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CAT#:0926-FF179133-01Size:10 Kg

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CAS Number

41098-56-0

Smiles

CCN (CC) C1=NC (=NC (=N1) NC2=C (C=CC (=C2) S (=O) (=O) [O-]) S (=O) (=O) [O-]) NC3=CC (=C (C=C3) C=CC4=C (C=C (C=C4) NC5=NC (=NC (=N5) N (CC) CC) NC6=C (C=CC (=C6) S (=O) (=O) [O-]) S (=O) (=O) [O-]) S (=O) (=O) [O-]) S (=O) (=O) [O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Molecular Formula

C40H38N12Na6O18S6

Molecular Weight

1,305.13 g/mol

Controlled

Chemical Information

Hexasodium 2,2'-[vinylenebis[(3-sulphonato-4,1-phenylene)imino[6-(diethylamino)-1,3,5-triazine-4,2-diyl]imino]]bis(benzene-1,4-disulphonate)

CAS Number	41098-56-0
PubChem CID	6436733
IUPAC Name	hexasodium;2-[[4-(diethylamino)-6-[4-[(E)-2-[4-[[4-(diethylamino)-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate
Molecular Formula	C40H38N12Na6O18S6
Molecular Weight	1305.1
Topological Polar Surface Area	525
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	30
Rotatable Bond Count	16
Heavy Atom Count	82
Formal Charge	0
Complexity	2380

SMILES

CCN(CC)C1=NC(=NC(=N1)NC2=C(C=CC(=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)N(CC)CC)NC6=C(C=CC(=C6)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C40H44N12O18S6.6Na/c1-5-51(6-2)39-47-35(45-37(49-39)43-29-21-27(71(53,54)55)15-17-31(29)73(59,60)61)41-25-13-11-23(33(19-25)75(65,66)67)9-10-24-12-14-26(20-34(24)76(68,69)70)42-36-46-38(50-40(48-36)52(7-3)8-4)44-30-22-28(72(56,57)58)16-18-32(30)74(62,63)64;;;;;;/h9-22H,5-8H2,1-4H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;;;/q;6*+1/p-6/b10-9+;;;;;;

InChIKey

KMPSLWWDIJFERN-PTNBLCRGSA-H

Chemical Structure

2D Structure

CAS: 41098-56-0

CID: 6436733

Formula: C40H38N12Na6O18S6

MW: 1305.1

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1305.1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	30
Rotatable Bond Count	16
Exact Mass	1304.0137451
Monoisotopic Mass	1304.0137451
Topological Polar Surface Area	525 Å²
Heavy Atom Count	82
Formal Charge	0
Complexity	2380
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	7
Compound Is Canonicalized	Yes

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