2-[3-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid

C56H63N3O11PS2+ — CID 159018968

About 2-[3-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid

2-[3-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid (PubChem CID 159018968) has the molecular formula C56H63N3O11PS2+ and a molecular weight of 1049.24 g/mol. Its IUPAC name is 2-[3-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[3-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 159018968
• Molecular Formula: C56H63N3O11PS2+
• Molecular Weight: 1049.24 g/mol
• Exact Mass: 1048.36
• IUPAC Name: 2-[3-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid
• SMILES: COCCN1C(=CC=CC2=[N+](CCCCCC(=O)CCCNC(=O)c3ccc(C(=O)OC)c(P(c4ccccc4)c4ccccc4)c3)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C56H62N3O11PS2/c1-55(2)46-37-43(72(63,64)65)27-30-48(46)58(51(55)24-16-25-52-56(3,4)47-38-44(73(66,67)68)28-31-49(47)59(52)34-35-69-5)33-15-9-10-18-40(60)19-17-32-57-53(61)39-26-29-45(54(62)70-6)50(36-39)71(41-20-11-7-12-21-41)42-22-13-8-14-23-42/h7-8,11-14,16,20-31,36-38H,9-10,15,17-19,32-35H2,1-6H3,(H2-,57,61,63,64,65,66,67,68)/p+1
• InChIKey: JTLIESCTKREHEA-UHFFFAOYSA-O
• XLogP: 8.32
• TPSA: 196.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.24
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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 2-[3-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of 2-[3-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid (CID 159018968) is 2-[3-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for 2-[3-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for 2-[3-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid is COCCN1C(=CC=CC2=[N+](CCCCCC(=O)CCCNC(=O)c3ccc(C(=O)OC)c(P(c4ccccc4)c4ccccc4)c3)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 2-[3-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is JTLIESCTKREHEA-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H62N3O11PS2/c1-55(2)46-37-43(72(63,64)65)27-30-48(46)58(51(55)24-16-25-52-56(3,4)47-38-44(73(66,67)68)28-31-49(47)59(52)34-35-69-5)33-15-9-10-18-40(60)19-17-32-57-53(61)39-26-29-45(54(62)70-6)50(36-39)71(41-20-11-7-12-21-41)42-22-13-8-14-23-42/h7-8,11-14,16,20-31,36-38H,9-10,15,17-19,32-35H2,1-6H3,(H2-,57,61,63,64,65,66,67,68)/p+1.

What are the key properties of 2-[3-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid?

2-[3-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 1049.24 g/mol, XLogP of 8.32, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 159018968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).