3-(5-carboxypentyl)-2-[(E,3E)-3-[3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate

C41H44N2O11S3-2 — CID 140616137

About 3-(5-carboxypentyl)-2-[(E,3E)-3-[3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate

3-(5-carboxypentyl)-2-[(E,3E)-3-[3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate (PubChem CID 140616137) has the molecular formula C41H44N2O11S3-2 and a molecular weight of 837.01 g/mol. Its IUPAC name is 3-(5-carboxypentyl)-2-[(E,3E)-3-[3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate.

Molecular Properties

• Compound Name: 3-(5-carboxypentyl)-2-[(E,3E)-3-[3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate
• PubChem CID: 140616137
• Molecular Formula: C41H44N2O11S3-2
• Molecular Weight: 837.01 g/mol
• Exact Mass: 836.21
• IUPAC Name: 3-(5-carboxypentyl)-2-[(E,3E)-3-[3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate
• SMILES: CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)C(C)(CCCS(=O)(=O)[O-])c2c1ccc1ccccc21
• InChI: InChI=1S/C41H46N2O11S3/c1-5-42-33-20-18-27-13-8-9-14-29(27)39(33)41(4,22-12-24-55(46,47)48)36(42)16-11-15-35-40(2,3)38-31-25-28(56(49,50)51)26-34(57(52,53)54)30(31)19-21-32(38)43(35)23-10-6-7-17-37(44)45/h8-9,11,13-16,18-21,25-26H,5-7,10,12,17,22-24H2,1-4H3,(H3-,44,45,46,47,48,49,50,51,52,53,54)/p-2
• InChIKey: XXXCKEGVAYKNHI-UHFFFAOYSA-L
• XLogP: 6.39
• TPSA: 215.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.01
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-methyl-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate?

The IUPAC name of 3-(5-carboxypentyl)-2-[(E,3E)-3-[3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate (CID 140616137) is 3-(5-carboxypentyl)-2-[(E,3E)-3-[3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate.

What is the SMILES notation for 3-(5-carboxypentyl)-2-[(E,3E)-3-[3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate?

The canonical SMILES for 3-(5-carboxypentyl)-2-[(E,3E)-3-[3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate is CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)C(C)(CCCS(=O)(=O)[O-])c2c1ccc1ccccc21.

What is the InChIKey of 3-(5-carboxypentyl)-2-[(E,3E)-3-[3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate?

The InChIKey is XXXCKEGVAYKNHI-UHFFFAOYSA-L. The full InChI is InChI=1S/C41H46N2O11S3/c1-5-42-33-20-18-27-13-8-9-14-29(27)39(33)41(4,22-12-24-55(46,47)48)36(42)16-11-15-35-40(2,3)38-31-25-28(56(49,50)51)26-34(57(52,53)54)30(31)19-21-32(38)43(35)23-10-6-7-17-37(44)45/h8-9,11,13-16,18-21,25-26H,5-7,10,12,17,22-24H2,1-4H3,(H3-,44,45,46,47,48,49,50,51,52,53,54)/p-2.

What are the key properties of 3-(5-carboxypentyl)-2-[(E,3E)-3-[3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate?

3-(5-carboxypentyl)-2-[(E,3E)-3-[3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate has a molecular weight of 837.01 g/mol, XLogP of 6.39, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-carboxypentyl)-2-[(E,3E)-3-[3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate is sourced from PubChem (CID 140616137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).