4-[5-(carboxymethyl)-2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid

C37H47N2O13S3+ — CID 134513505

About 4-[5-(carboxymethyl)-2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid

4-[5-(carboxymethyl)-2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid (PubChem CID 134513505) has the molecular formula C37H47N2O13S3+ and a molecular weight of 823.98 g/mol. Its IUPAC name is 4-[5-(carboxymethyl)-2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-(carboxymethyl)-2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
• PubChem CID: 134513505
• Molecular Formula: C37H47N2O13S3+
• Molecular Weight: 823.98 g/mol
• Exact Mass: 823.22
• IUPAC Name: 4-[5-(carboxymethyl)-2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
• SMILES: CCN1/C(=C/C=C/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccc(CC(=O)O)cc3C2(C)CCCC(=O)O)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C37H46N2O13S3/c1-4-38-30-17-15-27(55(50,51)52)25-29(30)37(3,19-9-21-53(44,45)46)32(38)11-6-5-7-12-33-36(2,18-8-13-34(40)41)28-23-26(24-35(42)43)14-16-31(28)39(33)20-10-22-54(47,48)49/h5-7,11-12,14-17,23,25H,4,8-10,13,18-22,24H2,1-3H3,(H4-,40,41,42,43,44,45,46,47,48,49,50,51,52)/p+1
• InChIKey: VWNYGPBTNRNPOI-UHFFFAOYSA-O
• XLogP: 4.91
• TPSA: 243.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	823.98
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[5-(carboxymethyl)-2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid?

The IUPAC name of 4-[5-(carboxymethyl)-2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid (CID 134513505) is 4-[5-(carboxymethyl)-2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid.

What is the SMILES notation for 4-[5-(carboxymethyl)-2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid?

The canonical SMILES for 4-[5-(carboxymethyl)-2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid is CCN1/C(=C/C=C/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccc(CC(=O)O)cc3C2(C)CCCC(=O)O)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 4-[5-(carboxymethyl)-2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid?

The InChIKey is VWNYGPBTNRNPOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H46N2O13S3/c1-4-38-30-17-15-27(55(50,51)52)25-29(30)37(3,19-9-21-53(44,45)46)32(38)11-6-5-7-12-33-36(2,18-8-13-34(40)41)28-23-26(24-35(42)43)14-16-31(28)39(33)20-10-22-54(47,48)49/h5-7,11-12,14-17,23,25H,4,8-10,13,18-22,24H2,1-3H3,(H4-,40,41,42,43,44,45,46,47,48,49,50,51,52)/p+1.

What are the key properties of 4-[5-(carboxymethyl)-2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid?

4-[5-(carboxymethyl)-2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid has a molecular weight of 823.98 g/mol, XLogP of 4.91, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(carboxymethyl)-2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid is sourced from PubChem (CID 134513505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).