6-[2-[(1E,3E,5Z)-5-(3-ethyl-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfinooxybenzo[e]indol-3-ium-3-yl]hexanoic acid

C41H45N2O14S4+ — CID 165429192

About 6-[2-[(1E,3E,5Z)-5-(3-ethyl-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfinooxybenzo[e]indol-3-ium-3-yl]hexanoic acid

6-[2-[(1E,3E,5Z)-5-(3-ethyl-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfinooxybenzo[e]indol-3-ium-3-yl]hexanoic acid (PubChem CID 165429192) has the molecular formula C41H45N2O14S4+ and a molecular weight of 918.08 g/mol. Its IUPAC name is 6-[2-[(1E,3E,5Z)-5-(3-ethyl-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfinooxybenzo[e]indol-3-ium-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[(1E,3E,5Z)-5-(3-ethyl-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfinooxybenzo[e]indol-3-ium-3-yl]hexanoic acid
• PubChem CID: 165429192
• Molecular Formula: C41H45N2O14S4+
• Molecular Weight: 918.08 g/mol
• Exact Mass: 917.17
• IUPAC Name: 6-[2-[(1E,3E,5Z)-5-(3-ethyl-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfinooxybenzo[e]indol-3-ium-3-yl]hexanoic acid
• SMILES: CCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)O)c3ccc4c(OS(=O)O)cc(OS(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(OS(=O)O)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C41H44N2O14S4/c1-6-42-31-18-16-28-30(23-26(61(52,53)54)24-34(28)57-60(50)51)39(31)40(2,3)35(42)13-9-7-10-14-36-41(4,5)38-29-21-25(55-58(46)47)22-33(56-59(48)49)27(29)17-19-32(38)43(36)20-12-8-11-15-37(44)45/h7,9-10,13-14,16-19,21-24H,6,8,11-12,15,20H2,1-5H3,(H4-,44,45,46,47,48,49,50,51,52,53,54)/p+1
• InChIKey: LAEXWHHRSPLXHU-UHFFFAOYSA-O
• XLogP: 7.62
• TPSA: 237.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.08
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1E,3E,5Z)-5-(3-ethyl-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfinooxybenzo[e]indol-3-ium-3-yl]hexanoic acid?

The IUPAC name of 6-[2-[(1E,3E,5Z)-5-(3-ethyl-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfinooxybenzo[e]indol-3-ium-3-yl]hexanoic acid (CID 165429192) is 6-[2-[(1E,3E,5Z)-5-(3-ethyl-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfinooxybenzo[e]indol-3-ium-3-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[(1E,3E,5Z)-5-(3-ethyl-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfinooxybenzo[e]indol-3-ium-3-yl]hexanoic acid?

The canonical SMILES for 6-[2-[(1E,3E,5Z)-5-(3-ethyl-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfinooxybenzo[e]indol-3-ium-3-yl]hexanoic acid is CCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)O)c3ccc4c(OS(=O)O)cc(OS(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(OS(=O)O)cc(S(=O)(=O)O)cc21.

What is the InChIKey of 6-[2-[(1E,3E,5Z)-5-(3-ethyl-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfinooxybenzo[e]indol-3-ium-3-yl]hexanoic acid?

The InChIKey is LAEXWHHRSPLXHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H44N2O14S4/c1-6-42-31-18-16-28-30(23-26(61(52,53)54)24-34(28)57-60(50)51)39(31)40(2,3)35(42)13-9-7-10-14-36-41(4,5)38-29-21-25(55-58(46)47)22-33(56-59(48)49)27(29)17-19-32(38)43(36)20-12-8-11-15-37(44)45/h7,9-10,13-14,16-19,21-24H,6,8,11-12,15,20H2,1-5H3,(H4-,44,45,46,47,48,49,50,51,52,53,54)/p+1.

What are the key properties of 6-[2-[(1E,3E,5Z)-5-(3-ethyl-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfinooxybenzo[e]indol-3-ium-3-yl]hexanoic acid?

6-[2-[(1E,3E,5Z)-5-(3-ethyl-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfinooxybenzo[e]indol-3-ium-3-yl]hexanoic acid has a molecular weight of 918.08 g/mol, XLogP of 7.62, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(1E,3E,5Z)-5-(3-ethyl-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfinooxybenzo[e]indol-3-ium-3-yl]hexanoic acid is sourced from PubChem (CID 165429192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).