3-(6-ethoxy-6-oxohexyl)-2-[3-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonic acid

C47H57N2O7S+ — CID 123680519

About 3-(6-ethoxy-6-oxohexyl)-2-[3-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonic acid

3-(6-ethoxy-6-oxohexyl)-2-[3-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonic acid (PubChem CID 123680519) has the molecular formula C47H57N2O7S+ and a molecular weight of 794.05 g/mol. Its IUPAC name is 3-(6-ethoxy-6-oxohexyl)-2-[3-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonic acid.

Molecular Properties

• Compound Name: 3-(6-ethoxy-6-oxohexyl)-2-[3-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonic acid
• PubChem CID: 123680519
• Molecular Formula: C47H57N2O7S+
• Molecular Weight: 794.05 g/mol
• Exact Mass: 793.39
• IUPAC Name: 3-(6-ethoxy-6-oxohexyl)-2-[3-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonic acid
• SMILES: CCOC(=O)CCCCCN1C(=CC=CC2=[N+](CCCCCC(=O)OCC)c3ccc4c(S(=O)(=O)O)cccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C47H56N2O7S/c1-7-55-42(50)25-11-9-15-31-48-37-29-27-33-19-13-14-20-34(33)44(37)46(3,4)40(48)23-18-24-41-47(5,6)45-36-21-17-22-39(57(52,53)54)35(36)28-30-38(45)49(41)32-16-10-12-26-43(51)56-8-2/h13-14,17-24,27-30H,7-12,15-16,25-26,31-32H2,1-6H3/p+1
• InChIKey: FEGQRQQCTKCNKQ-UHFFFAOYSA-O
• XLogP: 10.10
• TPSA: 113.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.05
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 3-(6-ethoxy-6-oxohexyl)-2-[3-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonic acid?

The IUPAC name of 3-(6-ethoxy-6-oxohexyl)-2-[3-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonic acid (CID 123680519) is 3-(6-ethoxy-6-oxohexyl)-2-[3-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonic acid.

What is the SMILES notation for 3-(6-ethoxy-6-oxohexyl)-2-[3-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonic acid?

The canonical SMILES for 3-(6-ethoxy-6-oxohexyl)-2-[3-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonic acid is CCOC(=O)CCCCCN1C(=CC=CC2=[N+](CCCCCC(=O)OCC)c3ccc4c(S(=O)(=O)O)cccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 3-(6-ethoxy-6-oxohexyl)-2-[3-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonic acid?

The InChIKey is FEGQRQQCTKCNKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H56N2O7S/c1-7-55-42(50)25-11-9-15-31-48-37-29-27-33-19-13-14-20-34(33)44(37)46(3,4)40(48)23-18-24-41-47(5,6)45-36-21-17-22-39(57(52,53)54)35(36)28-30-38(45)49(41)32-16-10-12-26-43(51)56-8-2/h13-14,17-24,27-30H,7-12,15-16,25-26,31-32H2,1-6H3/p+1.

What are the key properties of 3-(6-ethoxy-6-oxohexyl)-2-[3-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonic acid?

3-(6-ethoxy-6-oxohexyl)-2-[3-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonic acid has a molecular weight of 794.05 g/mol, XLogP of 10.10, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-ethoxy-6-oxohexyl)-2-[3-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonic acid is sourced from PubChem (CID 123680519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).