6-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(2-thiophen-2-ylethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid

C38H45N2O8S3+ — CID 88564113

About 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(2-thiophen-2-ylethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid

6-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(2-thiophen-2-ylethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid (PubChem CID 88564113) has the molecular formula C38H45N2O8S3+ and a molecular weight of 753.99 g/mol. Its IUPAC name is 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(2-thiophen-2-ylethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(2-thiophen-2-ylethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
• PubChem CID: 88564113
• Molecular Formula: C38H45N2O8S3+
• Molecular Weight: 753.99 g/mol
• Exact Mass: 753.23
• IUPAC Name: 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(2-thiophen-2-ylethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
• SMILES: CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(CCc2cccs2)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C38H44N2O8S3/c1-5-39-33-20-18-29(51(46,47)48)26-31(33)38(4,22-21-27-13-12-24-49-27)35(39)15-9-6-8-14-34-37(2,3)30-25-28(50(43,44)45)17-19-32(30)40(34)23-11-7-10-16-36(41)42/h6,8-9,12-15,17-20,24-26H,5,7,10-11,16,21-23H2,1-4H3,(H2-,41,42,43,44,45,46,47,48)/p+1
• InChIKey: OMRQZDJSMUBONP-UHFFFAOYSA-O
• XLogP: 7.69
• TPSA: 152.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.99
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(2-thiophen-2-ylethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

The IUPAC name of 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(2-thiophen-2-ylethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid (CID 88564113) is 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(2-thiophen-2-ylethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(2-thiophen-2-ylethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

The canonical SMILES for 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(2-thiophen-2-ylethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid is CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(CCc2cccs2)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(2-thiophen-2-ylethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

The InChIKey is OMRQZDJSMUBONP-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H44N2O8S3/c1-5-39-33-20-18-29(51(46,47)48)26-31(33)38(4,22-21-27-13-12-24-49-27)35(39)15-9-6-8-14-34-37(2,3)30-25-28(50(43,44)45)17-19-32(30)40(34)23-11-7-10-16-36(41)42/h6,8-9,12-15,17-20,24-26H,5,7,10-11,16,21-23H2,1-4H3,(H2-,41,42,43,44,45,46,47,48)/p+1.

What are the key properties of 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(2-thiophen-2-ylethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

6-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(2-thiophen-2-ylethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid has a molecular weight of 753.99 g/mol, XLogP of 7.69, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(2-thiophen-2-ylethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 88564113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).