3-[1-(5-carboxypentyl)-5-(2-methoxyethylcarbamoyl)-2-[(1E,3E,5E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonate

C42H57N3O14S3 — CID 139310562

About 3-[1-(5-carboxypentyl)-5-(2-methoxyethylcarbamoyl)-2-[(1E,3E,5E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonate

3-[1-(5-carboxypentyl)-5-(2-methoxyethylcarbamoyl)-2-[(1E,3E,5E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonate (PubChem CID 139310562) has the molecular formula C42H57N3O14S3 and a molecular weight of 924.13 g/mol. Its IUPAC name is 3-[1-(5-carboxypentyl)-5-(2-methoxyethylcarbamoyl)-2-[(1E,3E,5E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[1-(5-carboxypentyl)-5-(2-methoxyethylcarbamoyl)-2-[(1E,3E,5E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonate
• PubChem CID: 139310562
• Molecular Formula: C42H57N3O14S3
• Molecular Weight: 924.13 g/mol
• Exact Mass: 923.30
• IUPAC Name: 3-[1-(5-carboxypentyl)-5-(2-methoxyethylcarbamoyl)-2-[(1E,3E,5E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonate
• SMILES: COCCNC(=O)c1ccc2c(c1)C(C)(CCCS(=O)(=O)[O-])C(/C=C/C=C/C=C1/N(CCOC)c3ccc(S(=O)(=O)O)cc3C1(C)CCCS(=O)(=O)O)=[N+]2CCCCCC(=O)O
• InChI: InChI=1S/C42H57N3O14S3/c1-41(20-11-27-60(49,50)51)33-29-31(40(48)43-22-25-58-3)16-18-35(33)44(23-10-6-9-15-39(46)47)37(41)13-7-5-8-14-38-42(2,21-12-28-61(52,53)54)34-30-32(62(55,56)57)17-19-36(34)45(38)24-26-59-4/h5,7-8,13-14,16-19,29-30H,6,9-12,15,20-28H2,1-4H3,(H4-,43,46,47,48,49,50,51,52,53,54,55,56,57)
• InChIKey: UXZXQVYHVLFXOE-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 257.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.13
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 3-[1-(5-carboxypentyl)-5-(2-methoxyethylcarbamoyl)-2-[(1E,3E,5E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[1-(5-carboxypentyl)-5-(2-methoxyethylcarbamoyl)-2-[(1E,3E,5E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonate (CID 139310562) is 3-[1-(5-carboxypentyl)-5-(2-methoxyethylcarbamoyl)-2-[(1E,3E,5E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[1-(5-carboxypentyl)-5-(2-methoxyethylcarbamoyl)-2-[(1E,3E,5E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[1-(5-carboxypentyl)-5-(2-methoxyethylcarbamoyl)-2-[(1E,3E,5E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonate is COCCNC(=O)c1ccc2c(c1)C(C)(CCCS(=O)(=O)[O-])C(/C=C/C=C/C=C1/N(CCOC)c3ccc(S(=O)(=O)O)cc3C1(C)CCCS(=O)(=O)O)=[N+]2CCCCCC(=O)O.

What is the InChIKey of 3-[1-(5-carboxypentyl)-5-(2-methoxyethylcarbamoyl)-2-[(1E,3E,5E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonate?

The InChIKey is UXZXQVYHVLFXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57N3O14S3/c1-41(20-11-27-60(49,50)51)33-29-31(40(48)43-22-25-58-3)16-18-35(33)44(23-10-6-9-15-39(46)47)37(41)13-7-5-8-14-38-42(2,21-12-28-61(52,53)54)34-30-32(62(55,56)57)17-19-36(34)45(38)24-26-59-4/h5,7-8,13-14,16-19,29-30H,6,9-12,15,20-28H2,1-4H3,(H4-,43,46,47,48,49,50,51,52,53,54,55,56,57).

What are the key properties of 3-[1-(5-carboxypentyl)-5-(2-methoxyethylcarbamoyl)-2-[(1E,3E,5E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonate?

3-[1-(5-carboxypentyl)-5-(2-methoxyethylcarbamoyl)-2-[(1E,3E,5E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonate has a molecular weight of 924.13 g/mol, XLogP of 4.72, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(5-carboxypentyl)-5-(2-methoxyethylcarbamoyl)-2-[(1E,3E,5E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 139310562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).