3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid

C55H69N8O13S3+ — CID 87066435

About 3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid

3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 87066435) has the molecular formula C55H69N8O13S3+ and a molecular weight of 1146.40 g/mol. Its IUPAC name is 3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 87066435
• Molecular Formula: C55H69N8O13S3+
• Molecular Weight: 1146.40 g/mol
• Exact Mass: 1145.41
• IUPAC Name: 3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
• SMILES: CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccc(-c4cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c4)cc3C2(C)C)C(C)(C)c2cc(-c3cc(C(=O)NCC)nc(C(=O)NCC)c3)ccc21
• InChI: InChI=1S/C55H68N8O13S3/c1-8-11-15-25-62-46-21-19-36(38-32-42(50(64)56-9-2)60-43(33-38)51(65)57-10-3)30-40(46)54(4,5)48(62)17-13-12-14-18-49-55(6,7)41-31-37(20-22-47(41)63(49)26-16-27-77(68,69)70)39-34-44(52(66)58-23-28-78(71,72)73)61-45(35-39)53(67)59-24-29-79(74,75)76/h12-14,17-22,30-35H,8-11,15-16,23-29H2,1-7H3,(H6-,56,57,58,59,64,65,66,67,68,69,70,71,72,73,74,75,76)/p+1
• InChIKey: SFTDDVKQRDOFGW-UHFFFAOYSA-O
• XLogP: 6.18
• TPSA: 311.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1146.40
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	7
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 3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid (CID 87066435) is 3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid is CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccc(-c4cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c4)cc3C2(C)C)C(C)(C)c2cc(-c3cc(C(=O)NCC)nc(C(=O)NCC)c3)ccc21.

What is the InChIKey of 3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is SFTDDVKQRDOFGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H68N8O13S3/c1-8-11-15-25-62-46-21-19-36(38-32-42(50(64)56-9-2)60-43(33-38)51(65)57-10-3)30-40(46)54(4,5)48(62)17-13-12-14-18-49-55(6,7)41-31-37(20-22-47(41)63(49)26-16-27-77(68,69)70)39-34-44(52(66)58-23-28-78(71,72)73)61-45(35-39)53(67)59-24-29-79(74,75)76/h12-14,17-22,30-35H,8-11,15-16,23-29H2,1-7H3,(H6-,56,57,58,59,64,65,66,67,68,69,70,71,72,73,74,75,76)/p+1.

What are the key properties of 3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?

3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 1146.40 g/mol, XLogP of 6.18, 25 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 87066435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).