6-[2-[5-[3-(2-methoxyethyl)-7-(2-methoxyethylcarbamoyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid

C48H58N3O11S2+ — CID 123384221

About 6-[2-[5-[3-(2-methoxyethyl)-7-(2-methoxyethylcarbamoyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid

6-[2-[5-[3-(2-methoxyethyl)-7-(2-methoxyethylcarbamoyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid (PubChem CID 123384221) has the molecular formula C48H58N3O11S2+ and a molecular weight of 917.14 g/mol. Its IUPAC name is 6-[2-[5-[3-(2-methoxyethyl)-7-(2-methoxyethylcarbamoyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[5-[3-(2-methoxyethyl)-7-(2-methoxyethylcarbamoyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
• PubChem CID: 123384221
• Molecular Formula: C48H58N3O11S2+
• Molecular Weight: 917.14 g/mol
• Exact Mass: 916.35
• IUPAC Name: 6-[2-[5-[3-(2-methoxyethyl)-7-(2-methoxyethylcarbamoyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
• SMILES: COCCNC(=O)c1ccc2c3c(ccc2c1)N(CCOC)C(=CC=CC=CC1=[N+](CCCCCC(=O)O)c2ccc4cc(S(=O)(=O)O)ccc4c2C1(C)C)C3(C)CCCS(=O)(=O)O
• InChI: InChI=1S/C48H57N3O11S2/c1-47(2)41(50(26-11-7-10-15-43(52)53)39-22-18-34-32-36(64(58,59)60)19-21-37(34)44(39)47)13-8-6-9-14-42-48(3,24-12-30-63(55,56)57)45-38-20-16-35(46(54)49-25-28-61-4)31-33(38)17-23-40(45)51(42)27-29-62-5/h6,8-9,13-14,16-23,31-32H,7,10-12,15,24-30H2,1-5H3,(H3-,49,52,53,54,55,56,57,58,59,60)/p+1
• InChIKey: JKTCTGJXFREHBI-UHFFFAOYSA-O
• XLogP: 7.73
• TPSA: 199.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.14
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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)-7-(2-methoxyethylcarbamoyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

The IUPAC name of 6-[2-[5-[3-(2-methoxyethyl)-7-(2-methoxyethylcarbamoyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid (CID 123384221) is 6-[2-[5-[3-(2-methoxyethyl)-7-(2-methoxyethylcarbamoyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[5-[3-(2-methoxyethyl)-7-(2-methoxyethylcarbamoyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

The canonical SMILES for 6-[2-[5-[3-(2-methoxyethyl)-7-(2-methoxyethylcarbamoyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid is COCCNC(=O)c1ccc2c3c(ccc2c1)N(CCOC)C(=CC=CC=CC1=[N+](CCCCCC(=O)O)c2ccc4cc(S(=O)(=O)O)ccc4c2C1(C)C)C3(C)CCCS(=O)(=O)O.

What is the InChIKey of 6-[2-[5-[3-(2-methoxyethyl)-7-(2-methoxyethylcarbamoyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

The InChIKey is JKTCTGJXFREHBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H57N3O11S2/c1-47(2)41(50(26-11-7-10-15-43(52)53)39-22-18-34-32-36(64(58,59)60)19-21-37(34)44(39)47)13-8-6-9-14-42-48(3,24-12-30-63(55,56)57)45-38-20-16-35(46(54)49-25-28-61-4)31-33(38)17-23-40(45)51(42)27-29-62-5/h6,8-9,13-14,16-23,31-32H,7,10-12,15,24-30H2,1-5H3,(H3-,49,52,53,54,55,56,57,58,59,60)/p+1.

What are the key properties of 6-[2-[5-[3-(2-methoxyethyl)-7-(2-methoxyethylcarbamoyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

6-[2-[5-[3-(2-methoxyethyl)-7-(2-methoxyethylcarbamoyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid has a molecular weight of 917.14 g/mol, XLogP of 7.73, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-[3-(2-methoxyethyl)-7-(2-methoxyethylcarbamoyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid is sourced from PubChem (CID 123384221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).