sodium 2-[7-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid

C60H67N3NaO8PS+2 — CID 158891071

About sodium 2-[7-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid

sodium 2-[7-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid (PubChem CID 158891071) has the molecular formula C60H67N3NaO8PS+2 and a molecular weight of 1044.24 g/mol. Its IUPAC name is sodium 2-[7-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: sodium 2-[7-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 158891071
• Molecular Formula: C60H67N3NaO8PS+2
• Molecular Weight: 1044.24 g/mol
• Exact Mass: 1043.43
• IUPAC Name: sodium 2-[7-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid
• SMILES: COCCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)CCCNC(=O)c3ccc(C(=O)OC)c(P(c4ccccc4)c4ccccc4)c3)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.[Na+]
• InChI: InChI=1S/C60H66N3O8PS.Na/c1-59(2)50-30-20-21-31-52(50)62(55(59)32-18-8-7-9-19-33-56-60(3,4)51-43-48(73(67,68)69)35-37-53(51)63(56)40-41-70-5)39-22-12-13-24-45(64)25-23-38-61-57(65)44-34-36-49(58(66)71-6)54(42-44)72(46-26-14-10-15-27-46)47-28-16-11-17-29-47;/h7-11,14-21,26-37,42-43H,12-13,22-25,38-41H2,1-6H3,(H-,61,65,67,68,69);/q;+1/p+1
• InChIKey: AYLPVVNVGZEASO-UHFFFAOYSA-O
• XLogP: 7.19
• TPSA: 142.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1044.24
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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 sodium 2-[7-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of sodium 2-[7-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid (CID 158891071) is sodium 2-[7-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for sodium 2-[7-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for sodium 2-[7-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid is COCCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)CCCNC(=O)c3ccc(C(=O)OC)c(P(c4ccccc4)c4ccccc4)c3)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.[Na+].

What is the InChIKey of sodium 2-[7-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is AYLPVVNVGZEASO-UHFFFAOYSA-O. The full InChI is InChI=1S/C60H66N3O8PS.Na/c1-59(2)50-30-20-21-31-52(50)62(55(59)32-18-8-7-9-19-33-56-60(3,4)51-43-48(73(67,68)69)35-37-53(51)63(56)40-41-70-5)39-22-12-13-24-45(64)25-23-38-61-57(65)44-34-36-49(58(66)71-6)54(42-44)72(46-26-14-10-15-27-46)47-28-16-11-17-29-47;/h7-11,14-21,26-37,42-43H,12-13,22-25,38-41H2,1-6H3,(H-,61,65,67,68,69);/q;+1/p+1.

What are the key properties of sodium 2-[7-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid?

sodium 2-[7-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 1044.24 g/mol, XLogP of 7.19, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[7-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 158891071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).