1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[1,3,3-trimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonic acid

C36H42N3O10S2+ — CID 91271555

About 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[1,3,3-trimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonic acid

1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[1,3,3-trimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonic acid (PubChem CID 91271555) has the molecular formula C36H42N3O10S2+ and a molecular weight of 740.88 g/mol. Its IUPAC name is 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[1,3,3-trimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[1,3,3-trimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonic acid
• PubChem CID: 91271555
• Molecular Formula: C36H42N3O10S2+
• Molecular Weight: 740.88 g/mol
• Exact Mass: 740.23
• IUPAC Name: 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[1,3,3-trimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonic acid
• SMILES: C[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)On3c(O)ccc3O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(SOOO)ccc21
• InChI: InChI=1S/C36H41N3O10S2/c1-35(2)26-22-24(50-49-48-43)15-17-28(26)37(5)30(35)12-8-6-9-13-31-36(3,4)27-23-25(51(44,45)46)16-18-29(27)38(31)21-11-7-10-14-34(42)47-39-32(40)19-20-33(39)41/h6,8-9,12-13,15-20,22-23H,7,10-11,14,21H2,1-5H3,(H3-,40,41,43,44,45,46)/p+1
• InChIKey: HFGLESIQMALOLQ-UHFFFAOYSA-O
• XLogP: 6.59
• TPSA: 171.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.88
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[1,3,3-trimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonic acid?

The IUPAC name of 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[1,3,3-trimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonic acid (CID 91271555) is 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[1,3,3-trimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonic acid.

What is the SMILES notation for 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[1,3,3-trimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonic acid?

The canonical SMILES for 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[1,3,3-trimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonic acid is C[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)On3c(O)ccc3O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(SOOO)ccc21.

What is the InChIKey of 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[1,3,3-trimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonic acid?

The InChIKey is HFGLESIQMALOLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H41N3O10S2/c1-35(2)26-22-24(50-49-48-43)15-17-28(26)37(5)30(35)12-8-6-9-13-31-36(3,4)27-23-25(51(44,45)46)16-18-29(27)38(31)21-11-7-10-14-34(42)47-39-32(40)19-20-33(39)41/h6,8-9,12-13,15-20,22-23H,7,10-11,14,21H2,1-5H3,(H3-,40,41,43,44,45,46)/p+1.

What are the key properties of 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[1,3,3-trimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonic acid?

1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[1,3,3-trimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonic acid has a molecular weight of 740.88 g/mol, XLogP of 6.59, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[1,3,3-trimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonic acid is sourced from PubChem (CID 91271555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).