3-(5-carboxypentyl)-2-[(E,3E)-3-[3-ethyl-1-(2-methoxyethyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate

C41H46N2O6S — CID 134508473

About 3-(5-carboxypentyl)-2-[(E,3E)-3-[3-ethyl-1-(2-methoxyethyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate

3-(5-carboxypentyl)-2-[(E,3E)-3-[3-ethyl-1-(2-methoxyethyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate (PubChem CID 134508473) has the molecular formula C41H46N2O6S and a molecular weight of 694.89 g/mol. Its IUPAC name is 3-(5-carboxypentyl)-2-[(E,3E)-3-[3-ethyl-1-(2-methoxyethyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate.

Molecular Properties

• Compound Name: 3-(5-carboxypentyl)-2-[(E,3E)-3-[3-ethyl-1-(2-methoxyethyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate
• PubChem CID: 134508473
• Molecular Formula: C41H46N2O6S
• Molecular Weight: 694.89 g/mol
• Exact Mass: 694.31
• IUPAC Name: 3-(5-carboxypentyl)-2-[(E,3E)-3-[3-ethyl-1-(2-methoxyethyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate
• SMILES: CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)[O-])cccc4c3C2(C)C)C(C)(CCOC)c2c1ccc1ccccc21
• InChI: InChI=1S/C41H46N2O6S/c1-6-42-33-23-21-28-14-9-10-15-29(28)39(33)41(4,25-27-49-5)36(42)19-13-18-35-40(2,3)38-31-16-12-17-34(50(46,47)48)30(31)22-24-32(38)43(35)26-11-7-8-20-37(44)45/h9-10,12-19,21-24H,6-8,11,20,25-27H2,1-5H3,(H-,44,45,46,47,48)
• InChIKey: IZSZZWQPXSHEPB-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 109.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.89
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(5-carboxypentyl)-2-[(E,3E)-3-[3-ethyl-1-(2-methoxyethyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate?

The IUPAC name of 3-(5-carboxypentyl)-2-[(E,3E)-3-[3-ethyl-1-(2-methoxyethyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate (CID 134508473) is 3-(5-carboxypentyl)-2-[(E,3E)-3-[3-ethyl-1-(2-methoxyethyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate.

What is the SMILES notation for 3-(5-carboxypentyl)-2-[(E,3E)-3-[3-ethyl-1-(2-methoxyethyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate?

The canonical SMILES for 3-(5-carboxypentyl)-2-[(E,3E)-3-[3-ethyl-1-(2-methoxyethyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate is CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)[O-])cccc4c3C2(C)C)C(C)(CCOC)c2c1ccc1ccccc21.

What is the InChIKey of 3-(5-carboxypentyl)-2-[(E,3E)-3-[3-ethyl-1-(2-methoxyethyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate?

The InChIKey is IZSZZWQPXSHEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N2O6S/c1-6-42-33-23-21-28-14-9-10-15-29(28)39(33)41(4,25-27-49-5)36(42)19-13-18-35-40(2,3)38-31-16-12-17-34(50(46,47)48)30(31)22-24-32(38)43(35)26-11-7-8-20-37(44)45/h9-10,12-19,21-24H,6-8,11,20,25-27H2,1-5H3,(H-,44,45,46,47,48).

What are the key properties of 3-(5-carboxypentyl)-2-[(E,3E)-3-[3-ethyl-1-(2-methoxyethyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate?

3-(5-carboxypentyl)-2-[(E,3E)-3-[3-ethyl-1-(2-methoxyethyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate has a molecular weight of 694.89 g/mol, XLogP of 8.19, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-carboxypentyl)-2-[(E,3E)-3-[3-ethyl-1-(2-methoxyethyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate is sourced from PubChem (CID 134508473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).