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

C34H32N8O14S4+2 — CID 21044205

About 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

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 (PubChem CID 21044205) has the molecular formula C34H32N8O14S4+2 and a molecular weight of 904.94 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 21044205
• Molecular Formula: C34H32N8O14S4+2
• Molecular Weight: 904.94 g/mol
• Exact Mass: 904.09
• IUPAC Name: 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
• SMILES: Nc1c(/N=N/c2ccc(SOOCC[n+]3cccc(C(=O)O)c3)cc2S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c1/N=N/c1ccc(S(=O)(=O)CC[n+]2cccc(C(=O)O)c2)cc1
• InChI: InChI=1S/C34H30N8O14S4/c35-30-27(39-38-26-10-7-24(17-28(26)59(49,50)51)57-56-55-15-13-41-11-1-3-21(19-41)33(43)44)18-29(60(52,53)54)31(36)32(30)40-37-23-5-8-25(9-6-23)58(47,48)16-14-42-12-2-4-22(20-42)34(45)46/h1-12,17-20H,13-16H2,(H6-2,35,36,37,38,43,44,45,46,49,50,51,52,53,54)/p+2
• InChIKey: VCUYACFOCHLSIK-UHFFFAOYSA-P
• XLogP: 4.28
• TPSA: 345.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.94
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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-3-[[4-[2-(3-carboxypyridin-1-ium-1-yl)ethylsulfonyl]phenyl]diazenyl]-5-sulfophenyl]diazenyl]-3-sulfophenyl]sulfanylperoxyethyl]pyridin-1-ium-3-carboxylic acid?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Nc1c(/N=N/c2ccc(SOOCC[n+]3cccc(C(=O)O)c3)cc2S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c1/N=N/c1ccc(S(=O)(=O)CC[n+]2cccc(C(=O)O)c2)cc1.

What is the InChIKey of 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?

The InChIKey is VCUYACFOCHLSIK-UHFFFAOYSA-P. The full InChI is InChI=1S/C34H30N8O14S4/c35-30-27(39-38-26-10-7-24(17-28(26)59(49,50)51)57-56-55-15-13-41-11-1-3-21(19-41)33(43)44)18-29(60(52,53)54)31(36)32(30)40-37-23-5-8-25(9-6-23)58(47,48)16-14-42-12-2-4-22(20-42)34(45)46/h1-12,17-20H,13-16H2,(H6-2,35,36,37,38,43,44,45,46,49,50,51,52,53,54)/p+2.

What are the key properties of 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?

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 has a molecular weight of 904.94 g/mol, XLogP of 4.28, 18 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 21044205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).