1-[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-2-[5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate

C67H82N4O20PS4- — CID 163541101

About 1-[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-2-[5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate

1-[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-2-[5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate (PubChem CID 163541101) has the molecular formula C67H82N4O20PS4- and a molecular weight of 1422.64 g/mol. Its IUPAC name is 1-[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-2-[5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: 1-[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-2-[5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
• PubChem CID: 163541101
• Molecular Formula: C67H82N4O20PS4-
• Molecular Weight: 1422.64 g/mol
• Exact Mass: 1421.41
• IUPAC Name: 1-[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-2-[5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
• SMILES: COCCOCCOCCOCCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCCNC(=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
• InChI: InChI=1S/C67H83N4O20PS4/c1-66(32-17-45-93(75,76)77)56-48-53(95(81,82)83)27-30-58(56)70(36-16-8-15-25-63(72)68-34-35-69-64(73)50-26-29-55(65(74)88-4)60(47-50)92(51-19-9-5-10-20-51)52-21-11-6-12-22-52)61(66)23-13-7-14-24-62-67(2,33-18-46-94(78,79)80)57-49-54(96(84,85)86)28-31-59(57)71(62)37-38-89-41-42-91-44-43-90-40-39-87-3/h5-7,9-14,19-24,26-31,47-49H,8,15-18,25,32-46H2,1-4H3,(H5-,68,69,72,73,75,76,77,78,79,80,81,82,83,84,85,86)/p-1
• InChIKey: FBDRWXCMJPQDKB-UHFFFAOYSA-M
• XLogP: 6.31
• TPSA: 350.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 39
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1422.64
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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 1-[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-2-[5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

The IUPAC name of 1-[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-2-[5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate (CID 163541101) is 1-[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-2-[5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate.

What is the SMILES notation for 1-[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-2-[5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

The canonical SMILES for 1-[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-2-[5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate is COCCOCCOCCOCCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCCNC(=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.

What is the InChIKey of 1-[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-2-[5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

The InChIKey is FBDRWXCMJPQDKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C67H83N4O20PS4/c1-66(32-17-45-93(75,76)77)56-48-53(95(81,82)83)27-30-58(56)70(36-16-8-15-25-63(72)68-34-35-69-64(73)50-26-29-55(65(74)88-4)60(47-50)92(51-19-9-5-10-20-51)52-21-11-6-12-22-52)61(66)23-13-7-14-24-62-67(2,33-18-46-94(78,79)80)57-49-54(96(84,85)86)28-31-59(57)71(62)37-38-89-41-42-91-44-43-90-40-39-87-3/h5-7,9-14,19-24,26-31,47-49H,8,15-18,25,32-46H2,1-4H3,(H5-,68,69,72,73,75,76,77,78,79,80,81,82,83,84,85,86)/p-1.

What are the key properties of 1-[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-2-[5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

1-[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-2-[5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate has a molecular weight of 1422.64 g/mol, XLogP of 6.31, 39 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-2-[5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate is sourced from PubChem (CID 163541101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).