1-[2-[4-[[2-amino-6-(2-carboxyethylamino)-5-sulfo-3-[[2-sulfo-4-[2-(trioxidanylsulfanyl)acetyl]oxysulfanylphenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl]pyridin-1-ium-3-carboxylic acid

C31H30N7O17S5+ — CID 21044218

IUPAC1-[2-[4-[[2-amino-6-(2-carboxyethylamino)-5-sulfo-3-[[2-sulfo-4-[2-(trioxidanylsulfanyl)acetyl]oxysulfanylphenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl]pyridin-1-ium-3-carboxylic acid
SMILESNc1c(/N=N/c2ccc(SOC(=O)CSOOO)cc2S(=O)(=O)O)cc(S(=O)(=O)O)c(NCCC(=O)O)c1/N=N/c1ccc(S(=O)(=O)CC[n+]2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C31H29N7O17S5/c32-28-23(36-35-22-8-5-20(14-24(22)59(47,48)49)57-53-27(41)17-56-55-54-44)15-25(60(50,51)52)29(33-10-9-26(39)40)30(28)37-34-19-3-6-21(7-4-19)58(45,46)13-12-38-11-1-2-18(16-38)31(42)43/h1-8,11,14-16H,9-10,12-13,17H2,(H7-,32,33,34,35,39,40,42,43,44,47,48,49,50,51,52)/p+1
InChIKeyHAEXLMOZECCXFU-UHFFFAOYSA-O
MW932.95 g/mol
LogP4.56
Rot. Bonds21

About 1-[2-[4-[[2-amino-6-(2-carboxyethylamino)-5-sulfo-3-[[2-sulfo-4-[2-(trioxidanylsulfanyl)acetyl]oxysulfanylphenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl]pyridin-1-ium-3-carboxylic acid

1-[2-[4-[[2-amino-6-(2-carboxyethylamino)-5-sulfo-3-[[2-sulfo-4-[2-(trioxidanylsulfanyl)acetyl]oxysulfanylphenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl]pyridin-1-ium-3-carboxylic acid (PubChem CID 21044218) has the molecular formula C31H30N7O17S5+ and a molecular weight of 932.95 g/mol. Its IUPAC name is 1-[2-[4-[[2-amino-6-(2-carboxyethylamino)-5-sulfo-3-[[2-sulfo-4-[2-(trioxidanylsulfanyl)acetyl]oxysulfanylphenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl]pyridin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[[2-amino-6-(2-carboxyethylamino)-5-sulfo-3-[[2-sulfo-4-[2-(trioxidanylsulfanyl)acetyl]oxysulfanylphenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl]pyridin-1-ium-3-carboxylic acid
PubChem CID21044218
Molecular FormulaC31H30N7O17S5+
Molecular Weight932.95 g/mol
Exact Mass932.03
IUPAC Name1-[2-[4-[[2-amino-6-(2-carboxyethylamino)-5-sulfo-3-[[2-sulfo-4-[2-(trioxidanylsulfanyl)acetyl]oxysulfanylphenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl]pyridin-1-ium-3-carboxylic acid
SMILESNc1c(/N=N/c2ccc(SOC(=O)CSOOO)cc2S(=O)(=O)O)cc(S(=O)(=O)O)c(NCCC(=O)O)c1/N=N/c1ccc(S(=O)(=O)CC[n+]2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C31H29N7O17S5/c32-28-23(36-35-22-8-5-20(14-24(22)59(47,48)49)57-53-27(41)17-56-55-54-44)15-25(60(50,51)52)29(33-10-9-26(39)40)30(28)37-34-19-3-6-21(7-4-19)58(45,46)13-12-38-11-1-2-18(16-38)31(42)43/h1-8,11,14-16H,9-10,12-13,17H2,(H7-,32,33,34,35,39,40,42,43,44,47,48,49,50,51,52)/p+1
InChIKeyHAEXLMOZECCXFU-UHFFFAOYSA-O
XLogP4.56
TPSA373.84 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.95
LogP ≤ 54.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-[4-[[2-amino-6-(2-carboxyethylamino)-5-sulfo-3-[[2-sulfo-4-[2-(trioxidanylsulfanyl)acetyl]oxysulfanylphenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl]pyridin-1-ium-3-carboxylic acid with MolForge

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Related Compounds

1-[2-[4-[[2,4-diamino-3-[[4-[2-(3-carboxypyridin-1-ium-1-yl)ethylsulfonyl]phenyl]diazenyl]-5-sulfophenyl]diazenyl]-3-sulfophenyl]sulfanylperoxyethyl]pyridin-1-ium-3-carboxylic acid
CID 21044205
1-[2-[4-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3-sulfophenyl]sulfanylperoxyethyl]pyridin-1-ium-4-carboxylic acid
CID 21044210
2,4-diamino-5-[[2-methoxy-4-[2-(3-methylpyridin-1-ium-1-yl)ethylperoxysulfanyl]phenyl]diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 21044232
2,4-diamino-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid
CID 21028671
2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid
CID 89366239
2,4-diamino-5-[[3-[[4-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 21028687
5-[[2,6-diamino-3-[(4-methylphenyl)diazenyl]-5-sulfophenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 157242167
5-hydroxy-6-[[2-sulfo-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135992914
3-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]propanoic acid
CID 159164978
2,3,4-triamino-5-[[4-[2-[4-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethyl]-3-sulfophenyl]diazenyl]benzenesulfonic acid
CID 144507823
5-[[6-[[8-amino-7-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 58982725
4-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135984618

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[2-amino-6-(2-carboxyethylamino)-5-sulfo-3-[[2-sulfo-4-[2-(trioxidanylsulfanyl)acetyl]oxysulfanylphenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl]pyridin-1-ium-3-carboxylic acid?
The IUPAC name of 1-[2-[4-[[2-amino-6-(2-carboxyethylamino)-5-sulfo-3-[[2-sulfo-4-[2-(trioxidanylsulfanyl)acetyl]oxysulfanylphenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl]pyridin-1-ium-3-carboxylic acid (CID 21044218) is 1-[2-[4-[[2-amino-6-(2-carboxyethylamino)-5-sulfo-3-[[2-sulfo-4-[2-(trioxidanylsulfanyl)acetyl]oxysulfanylphenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl]pyridin-1-ium-3-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[[2-amino-6-(2-carboxyethylamino)-5-sulfo-3-[[2-sulfo-4-[2-(trioxidanylsulfanyl)acetyl]oxysulfanylphenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl]pyridin-1-ium-3-carboxylic acid?
The canonical SMILES for 1-[2-[4-[[2-amino-6-(2-carboxyethylamino)-5-sulfo-3-[[2-sulfo-4-[2-(trioxidanylsulfanyl)acetyl]oxysulfanylphenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl]pyridin-1-ium-3-carboxylic acid is Nc1c(/N=N/c2ccc(SOC(=O)CSOOO)cc2S(=O)(=O)O)cc(S(=O)(=O)O)c(NCCC(=O)O)c1/N=N/c1ccc(S(=O)(=O)CC[n+]2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 1-[2-[4-[[2-amino-6-(2-carboxyethylamino)-5-sulfo-3-[[2-sulfo-4-[2-(trioxidanylsulfanyl)acetyl]oxysulfanylphenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl]pyridin-1-ium-3-carboxylic acid?
The InChIKey is HAEXLMOZECCXFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H29N7O17S5/c32-28-23(36-35-22-8-5-20(14-24(22)59(47,48)49)57-53-27(41)17-56-55-54-44)15-25(60(50,51)52)29(33-10-9-26(39)40)30(28)37-34-19-3-6-21(7-4-19)58(45,46)13-12-38-11-1-2-18(16-38)31(42)43/h1-8,11,14-16H,9-10,12-13,17H2,(H7-,32,33,34,35,39,40,42,43,44,47,48,49,50,51,52)/p+1.
What are the key properties of 1-[2-[4-[[2-amino-6-(2-carboxyethylamino)-5-sulfo-3-[[2-sulfo-4-[2-(trioxidanylsulfanyl)acetyl]oxysulfanylphenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl]pyridin-1-ium-3-carboxylic acid?
1-[2-[4-[[2-amino-6-(2-carboxyethylamino)-5-sulfo-3-[[2-sulfo-4-[2-(trioxidanylsulfanyl)acetyl]oxysulfanylphenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl]pyridin-1-ium-3-carboxylic acid has a molecular weight of 932.95 g/mol, XLogP of 4.56, 21 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[2-amino-6-(2-carboxyethylamino)-5-sulfo-3-[[2-sulfo-4-[2-(trioxidanylsulfanyl)acetyl]oxysulfanylphenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl]pyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 21044218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).