6-[2-[7-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid

C46H67N4O15S4+ — CID 123717562

About 6-[2-[7-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid

6-[2-[7-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid (PubChem CID 123717562) has the molecular formula C46H67N4O15S4+ and a molecular weight of 1044.32 g/mol. Its IUPAC name is 6-[2-[7-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[7-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
• PubChem CID: 123717562
• Molecular Formula: C46H67N4O15S4+
• Molecular Weight: 1044.32 g/mol
• Exact Mass: 1043.35
• IUPAC Name: 6-[2-[7-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
• SMILES: COCCNS(=O)(=O)c1ccc2c(c1)C(C)(CCCS(=O)(=O)O)C(=CC=CC=CC=CC1=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)NCCOC)cc3C1(C)CCCS(=O)(=O)O)N2CCOC
• InChI: InChI=1S/C46H66N4O15S4/c1-45(23-14-32-66(53,54)55)38-34-36(68(59,60)47-25-29-63-3)19-21-40(38)49(27-13-9-12-18-44(51)52)42(45)16-10-7-6-8-11-17-43-46(2,24-15-33-67(56,57)58)39-35-37(69(61,62)48-26-30-64-4)20-22-41(39)50(43)28-31-65-5/h6-8,10-11,16-17,19-22,34-35,47-48H,9,12-15,18,23-33H2,1-5H3,(H2-,51,52,53,54,55,56,57,58)/p+1
• InChIKey: JOGNFLMABZSGCC-UHFFFAOYSA-O
• XLogP: 4.85
• TPSA: 272.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1044.32
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-[7-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid?

The IUPAC name of 6-[2-[7-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid (CID 123717562) is 6-[2-[7-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[7-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid?

The canonical SMILES for 6-[2-[7-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid is COCCNS(=O)(=O)c1ccc2c(c1)C(C)(CCCS(=O)(=O)O)C(=CC=CC=CC=CC1=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)NCCOC)cc3C1(C)CCCS(=O)(=O)O)N2CCOC.

What is the InChIKey of 6-[2-[7-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid?

The InChIKey is JOGNFLMABZSGCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H66N4O15S4/c1-45(23-14-32-66(53,54)55)38-34-36(68(59,60)47-25-29-63-3)19-21-40(38)49(27-13-9-12-18-44(51)52)42(45)16-10-7-6-8-11-17-43-46(2,24-15-33-67(56,57)58)39-35-37(69(61,62)48-26-30-64-4)20-22-41(39)50(43)28-31-65-5/h6-8,10-11,16-17,19-22,34-35,47-48H,9,12-15,18,23-33H2,1-5H3,(H2-,51,52,53,54,55,56,57,58)/p+1.

What are the key properties of 6-[2-[7-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid?

6-[2-[7-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid has a molecular weight of 1044.32 g/mol, XLogP of 4.85, 31 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[7-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 123717562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).