2-[(1E,3E,5E)-5-[3-ethyl-1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[6-(methylamino)-6-oxohexyl]benzo[e]indol-3-ium-6,8-disulfonic acid

C42H48N3O13S4+ — CID 58769352

About 2-[(1E,3E,5E)-5-[3-ethyl-1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[6-(methylamino)-6-oxohexyl]benzo[e]indol-3-ium-6,8-disulfonic acid

2-[(1E,3E,5E)-5-[3-ethyl-1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[6-(methylamino)-6-oxohexyl]benzo[e]indol-3-ium-6,8-disulfonic acid (PubChem CID 58769352) has the molecular formula C42H48N3O13S4+ and a molecular weight of 931.12 g/mol. Its IUPAC name is 2-[(1E,3E,5E)-5-[3-ethyl-1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[6-(methylamino)-6-oxohexyl]benzo[e]indol-3-ium-6,8-disulfonic acid.

Molecular Properties

• Compound Name: 2-[(1E,3E,5E)-5-[3-ethyl-1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[6-(methylamino)-6-oxohexyl]benzo[e]indol-3-ium-6,8-disulfonic acid
• PubChem CID: 58769352
• Molecular Formula: C42H48N3O13S4+
• Molecular Weight: 931.12 g/mol
• Exact Mass: 930.21
• IUPAC Name: 2-[(1E,3E,5E)-5-[3-ethyl-1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[6-(methylamino)-6-oxohexyl]benzo[e]indol-3-ium-6,8-disulfonic acid
• SMILES: CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NC)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(SOOO)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C42H47N3O13S4/c1-7-44-32-19-17-28-30(22-26(60(48,49)50)24-34(28)59-58-57-47)39(32)41(2,3)36(44)14-10-8-11-15-37-42(4,5)40-31-23-27(61(51,52)53)25-35(62(54,55)56)29(31)18-20-33(40)45(37)21-13-9-12-16-38(46)43-6/h8,10-11,14-15,17-20,22-25H,7,9,12-13,16,21H2,1-6H3,(H4-,43,46,47,48,49,50,51,52,53,54,55,56)/p+1
• InChIKey: ATXRVMSQOOJCPJ-UHFFFAOYSA-O
• XLogP: 7.66
• TPSA: 237.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.12
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	5
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 2-[(1E,3E,5E)-5-[3-ethyl-1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[6-(methylamino)-6-oxohexyl]benzo[e]indol-3-ium-6,8-disulfonic acid?

The IUPAC name of 2-[(1E,3E,5E)-5-[3-ethyl-1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[6-(methylamino)-6-oxohexyl]benzo[e]indol-3-ium-6,8-disulfonic acid (CID 58769352) is 2-[(1E,3E,5E)-5-[3-ethyl-1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[6-(methylamino)-6-oxohexyl]benzo[e]indol-3-ium-6,8-disulfonic acid.

What is the SMILES notation for 2-[(1E,3E,5E)-5-[3-ethyl-1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[6-(methylamino)-6-oxohexyl]benzo[e]indol-3-ium-6,8-disulfonic acid?

The canonical SMILES for 2-[(1E,3E,5E)-5-[3-ethyl-1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[6-(methylamino)-6-oxohexyl]benzo[e]indol-3-ium-6,8-disulfonic acid is CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NC)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(SOOO)cc(S(=O)(=O)O)cc21.

What is the InChIKey of 2-[(1E,3E,5E)-5-[3-ethyl-1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[6-(methylamino)-6-oxohexyl]benzo[e]indol-3-ium-6,8-disulfonic acid?

The InChIKey is ATXRVMSQOOJCPJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H47N3O13S4/c1-7-44-32-19-17-28-30(22-26(60(48,49)50)24-34(28)59-58-57-47)39(32)41(2,3)36(44)14-10-8-11-15-37-42(4,5)40-31-23-27(61(51,52)53)25-35(62(54,55)56)29(31)18-20-33(40)45(37)21-13-9-12-16-38(46)43-6/h8,10-11,14-15,17-20,22-25H,7,9,12-13,16,21H2,1-6H3,(H4-,43,46,47,48,49,50,51,52,53,54,55,56)/p+1.

What are the key properties of 2-[(1E,3E,5E)-5-[3-ethyl-1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[6-(methylamino)-6-oxohexyl]benzo[e]indol-3-ium-6,8-disulfonic acid?

2-[(1E,3E,5E)-5-[3-ethyl-1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[6-(methylamino)-6-oxohexyl]benzo[e]indol-3-ium-6,8-disulfonic acid has a molecular weight of 931.12 g/mol, XLogP of 7.66, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3E,5E)-5-[3-ethyl-1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[6-(methylamino)-6-oxohexyl]benzo[e]indol-3-ium-6,8-disulfonic acid is sourced from PubChem (CID 58769352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).