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INDO 1 (pentapotassium)

CAT: 0127-OR1039808Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
132319-56-3
MDL Number
MFCD00077797
Purity
98%
Smiles
O=C(C1=CC2=C(C=C1)C=C(C3=CC=C(N(CC(O[K])=O)CC(O[K])=O)C(OCCOC4=CC(C)=CC=C4N(CC(O[K])=O)CC(O[K])=O)=C3)N2)O[K]

Chemical Information

indo 1 pentapotassium salt
CAS Number132319-56-3
PubChem CID6098030
IUPAC Namepentapotassium;2-[4-[bis(carboxylatomethyl)amino]-3-[2-[2-[bis(carboxylatomethyl)amino]-5-methylphenoxy]ethoxy]phenyl]-1H-indole-6-carboxylate
Molecular FormulaC32H26K5N3O12
Molecular Weight840.1
Topological Polar Surface Area241
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count12
Heavy Atom Count52
Formal Charge0
Complexity1060
SMILES
CC1=CC(=C(C=C1)N(CC(=O)[O-])CC(=O)[O-])OCCOC2=C(C=CC(=C2)C3=CC4=C(N3)C=C(C=C4)C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[K+].[K+].[K+].[K+].[K+]
InChI
InChI=1S/C32H31N3O12.5K/c1-18-2-6-24(34(14-28(36)37)15-29(38)39)26(10-18)46-8-9-47-27-13-20(5-7-25(27)35(16-30(40)41)17-31(42)43)22-11-19-3-4-21(32(44)45)12-23(19)33-22;;;;;/h2-7,10-13,33H,8-9,14-17H2,1H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45);;;;;/q;5*+1/p-5
InChIKey
VGZPRMSXVNDMAN-UHFFFAOYSA-I
Chemical Structure
2D Structure
2D structure of indo 1 pentapotassium salt
CAS: 132319-56-3
CID: 6098030
Formula: C32H26K5N3O12
MW: 840.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight840.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count12
Exact Mass838.9701807
Monoisotopic Mass838.9701807
Topological Polar Surface Area241 Ų
Heavy Atom Count52
Formal Charge0
Complexity1060
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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