trisodium;1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate

C72H89N3Na3O21PS4+2 — CID 159051354

About trisodium;1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate

trisodium;1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate (PubChem CID 159051354) has the molecular formula C72H89N3Na3O21PS4+2 and a molecular weight of 1560.72 g/mol. Its IUPAC name is trisodium;1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: trisodium;1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
• PubChem CID: 159051354
• Molecular Formula: C72H89N3Na3O21PS4+2
• Molecular Weight: 1560.72 g/mol
• Exact Mass: 1559.43
• IUPAC Name: trisodium;1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
• SMILES: COCCOCCOCCOCCOCCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)CCCNC(=O)c3ccc(C(=O)OC)c(P(c4ccccc4)c4ccccc4)c3)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCCS(=O)(=O)[O-])C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C72H90N3O21PS4.3Na/c1-71(36-20-50-98(79,80)81)62-53-59(100(85,86)87)31-34-64(62)74(39-18-10-11-22-56(76)23-19-38-73-69(77)55-30-33-61(70(78)92-4)66(52-55)97(57-24-12-8-13-25-57)58-26-14-9-15-27-58)67(71)28-16-6-5-7-17-29-68-72(2,37-21-51-99(82,83)84)63-54-60(101(88,89)90)32-35-65(63)75(68)40-41-93-44-45-95-48-49-96-47-46-94-43-42-91-3;;;/h5-9,12-17,24-35,52-54H,10-11,18-23,36-51H2,1-4H3,(H4-,73,77,79,80,81,82,83,84,85,86,87,88,89,90);;;/q;3*+1/p-1
• InChIKey: DURFXSHAPYKVRE-UHFFFAOYSA-M
• XLogP: -0.87
• TPSA: 348.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 44
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1560.72
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

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 trisodium;1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

The IUPAC name of trisodium;1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate (CID 159051354) is trisodium;1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate.

What is the SMILES notation for trisodium;1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

The canonical SMILES for trisodium;1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate is COCCOCCOCCOCCOCCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)CCCNC(=O)c3ccc(C(=O)OC)c(P(c4ccccc4)c4ccccc4)c3)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCCS(=O)(=O)[O-])C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

The InChIKey is DURFXSHAPYKVRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C72H90N3O21PS4.3Na/c1-71(36-20-50-98(79,80)81)62-53-59(100(85,86)87)31-34-64(62)74(39-18-10-11-22-56(76)23-19-38-73-69(77)55-30-33-61(70(78)92-4)66(52-55)97(57-24-12-8-13-25-57)58-26-14-9-15-27-58)67(71)28-16-6-5-7-17-29-68-72(2,37-21-51-99(82,83)84)63-54-60(101(88,89)90)32-35-65(63)75(68)40-41-93-44-45-95-48-49-96-47-46-94-43-42-91-3;;;/h5-9,12-17,24-35,52-54H,10-11,18-23,36-51H2,1-4H3,(H4-,73,77,79,80,81,82,83,84,85,86,87,88,89,90);;;/q;3*+1/p-1.

What are the key properties of trisodium;1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

trisodium;1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate has a molecular weight of 1560.72 g/mol, XLogP of -0.87, 44 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate is sourced from PubChem (CID 159051354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).