6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid

C42H47N2O6S+ — CID 146762193

About 6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid

6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid (PubChem CID 146762193) has the molecular formula C42H47N2O6S+ and a molecular weight of 707.91 g/mol. Its IUPAC name is 6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
• PubChem CID: 146762193
• Molecular Formula: C42H47N2O6S+
• Molecular Weight: 707.91 g/mol
• Exact Mass: 707.31
• IUPAC Name: 6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
• SMILES: COCCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)O)cccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C42H46N2O6S/c1-41(2)37(44(27-28-50-5)33-24-22-29-15-11-12-16-30(29)39(33)41)20-9-6-8-19-36-42(3,4)40-32-17-14-18-35(51(47,48)49)31(32)23-25-34(40)43(36)26-13-7-10-21-38(45)46/h6,8-9,11-12,14-20,22-25H,7,10,13,21,26-28H2,1-5H3,(H-,45,46,47,48,49)/p+1
• InChIKey: RPQNOQSGJGEAOW-UHFFFAOYSA-O
• XLogP: 8.70
• TPSA: 107.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.91
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

The IUPAC name of 6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid (CID 146762193) is 6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

The canonical SMILES for 6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid is COCCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)O)cccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

The InChIKey is RPQNOQSGJGEAOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H46N2O6S/c1-41(2)37(44(27-28-50-5)33-24-22-29-15-11-12-16-30(29)39(33)41)20-9-6-8-19-36-42(3,4)40-32-17-14-18-35(51(47,48)49)31(32)23-25-34(40)43(36)26-13-7-10-21-38(45)46/h6,8-9,11-12,14-20,22-25H,7,10,13,21,26-28H2,1-5H3,(H-,45,46,47,48,49)/p+1.

What are the key properties of 6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid has a molecular weight of 707.91 g/mol, XLogP of 8.70, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid is sourced from PubChem (CID 146762193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).