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

C28H28N7O16S5+ — CID 21044210

About 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

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 (PubChem CID 21044210) has the molecular formula C28H28N7O16S5+ and a molecular weight of 878.90 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 21044210
• Molecular Formula: C28H28N7O16S5+
• Molecular Weight: 878.90 g/mol
• Exact Mass: 878.02
• IUPAC Name: 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
• SMILES: Nc1c(/N=N/c2ccc(SOOCC[n+]3ccc(C(=O)O)cc3)cc2S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1
• InChI: InChI=1S/C28H27N7O16S5/c29-25-22(33-32-21-6-3-19(15-23(21)54(40,41)42)52-51-49-12-11-35-9-7-17(8-10-35)28(36)37)16-24(55(43,44)45)26(30)27(25)34-31-18-1-4-20(5-2-18)53(38,39)14-13-50-56(46,47)48/h1-10,15-16H,11-14H2,(H7-,29,30,31,32,36,37,40,41,42,43,44,45,46,47,48)/p+1
• InChIKey: ODVMSKFLJUNASA-UHFFFAOYSA-O
• XLogP: 3.41
• TPSA: 367.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.90
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Nc1c(/N=N/c2ccc(SOOCC[n+]3ccc(C(=O)O)cc3)cc2S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1.

What is the InChIKey of 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?

The InChIKey is ODVMSKFLJUNASA-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H27N7O16S5/c29-25-22(33-32-21-6-3-19(15-23(21)54(40,41)42)52-51-49-12-11-35-9-7-17(8-10-35)28(36)37)16-24(55(43,44)45)26(30)27(25)34-31-18-1-4-20(5-2-18)53(38,39)14-13-50-56(46,47)48/h1-10,15-16H,11-14H2,(H7-,29,30,31,32,36,37,40,41,42,43,44,45,46,47,48)/p+1.

What are the key properties of 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?

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 has a molecular weight of 878.90 g/mol, XLogP of 3.41, 18 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 21044210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).