3-carboxypropyl-[3-[2-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-6-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxypropyl]-dimethylazanium;[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-[3-[2-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-6-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxypropyl]-dimethylazanium

C96H133N7O18S2+4 — CID 162073608

About 3-carboxypropyl-[3-[2-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-6-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxypropyl]-dimethylazanium;[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-[3-[2-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-6-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxypropyl]-dimethylazanium

3-carboxypropyl-[3-[2-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-6-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxypropyl]-dimethylazanium;[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-[3-[2-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-6-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxypropyl]-dimethylazanium (PubChem CID 162073608) has the molecular formula C96H133N7O18S2+4 and a molecular weight of 1737.28 g/mol. Its IUPAC name is 3-carboxypropyl-[3-[2-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-6-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxypropyl]-dimethylazanium;[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-[3-[2-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-6-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxypropyl]-dimethylazanium.

Molecular Properties

• Compound Name: 3-carboxypropyl-[3-[2-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-6-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxypropyl]-dimethylazanium;[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-[3-[2-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-6-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxypropyl]-dimethylazanium
• PubChem CID: 162073608
• Molecular Formula: C96H133N7O18S2+4
• Molecular Weight: 1737.28 g/mol
• Exact Mass: 1735.91
• IUPAC Name: 3-carboxypropyl-[3-[2-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-6-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxypropyl]-dimethylazanium;[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-[3-[2-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-6-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxypropyl]-dimethylazanium
• SMILES: COCCN1C(=CC=C2CCCC(C=CC3=[N+](CCOC)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2OCCC[N+](C)(C)CCCC(=O)O)C(C)(C)c2cc(C)ccc21.COCCN1C(=CC=C2CCCC(C=CC3=[N+](CCOC)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2OCCC[N+](C)(C)CCCC(=O)ON2C(=O)CCC2=O)C(C)(C)c2cc(C)ccc21
• InChI: InChI=1S/C50H67N4O10S.C46H63N3O8S/c1-35-16-20-41-39(33-35)49(2,3)43(51(41)26-31-61-8)22-17-36-13-10-14-37(18-23-44-50(4,5)40-34-38(65(58,59)60)19-21-42(40)52(44)27-32-62-9)48(36)63-30-12-29-54(6,7)28-11-15-47(57)64-53-45(55)24-25-46(53)56;1-33-16-20-39-37(31-33)45(2,3)41(47(39)24-29-55-8)22-17-34-13-10-14-35(44(34)57-28-12-27-49(6,7)26-11-15-43(50)51)18-23-42-46(4,5)38-32-36(58(52,53)54)19-21-40(38)48(42)25-30-56-9/h16-23,33-34H,10-15,24-32H2,1-9H3;16-23,31-32H,10-15,24-30H2,1-9H3/q+1;/p+3
• InChIKey: QZBSVGDZGNEADY-UHFFFAOYSA-Q
• XLogP: 15.24
• TPSA: 277.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 39
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1737.28
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl-[3-[2-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-6-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxypropyl]-dimethylazanium;[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-[3-[2-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-6-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxypropyl]-dimethylazanium?

The IUPAC name of 3-carboxypropyl-[3-[2-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-6-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxypropyl]-dimethylazanium;[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-[3-[2-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-6-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxypropyl]-dimethylazanium (CID 162073608) is 3-carboxypropyl-[3-[2-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-6-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxypropyl]-dimethylazanium;[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-[3-[2-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-6-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxypropyl]-dimethylazanium.

What is the SMILES notation for 3-carboxypropyl-[3-[2-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-6-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxypropyl]-dimethylazanium;[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-[3-[2-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-6-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxypropyl]-dimethylazanium?

The canonical SMILES for 3-carboxypropyl-[3-[2-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-6-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxypropyl]-dimethylazanium;[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-[3-[2-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-6-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxypropyl]-dimethylazanium is COCCN1C(=CC=C2CCCC(C=CC3=[N+](CCOC)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2OCCC[N+](C)(C)CCCC(=O)O)C(C)(C)c2cc(C)ccc21.COCCN1C(=CC=C2CCCC(C=CC3=[N+](CCOC)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2OCCC[N+](C)(C)CCCC(=O)ON2C(=O)CCC2=O)C(C)(C)c2cc(C)ccc21.

What is the InChIKey of 3-carboxypropyl-[3-[2-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-6-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxypropyl]-dimethylazanium;[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-[3-[2-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-6-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxypropyl]-dimethylazanium?

The InChIKey is QZBSVGDZGNEADY-UHFFFAOYSA-Q. The full InChI is InChI=1S/C50H67N4O10S.C46H63N3O8S/c1-35-16-20-41-39(33-35)49(2,3)43(51(41)26-31-61-8)22-17-36-13-10-14-37(18-23-44-50(4,5)40-34-38(65(58,59)60)19-21-42(40)52(44)27-32-62-9)48(36)63-30-12-29-54(6,7)28-11-15-47(57)64-53-45(55)24-25-46(53)56;1-33-16-20-39-37(31-33)45(2,3)41(47(39)24-29-55-8)22-17-34-13-10-14-35(44(34)57-28-12-27-49(6,7)26-11-15-43(50)51)18-23-42-46(4,5)38-32-36(58(52,53)54)19-21-40(38)48(42)25-30-56-9/h16-23,33-34H,10-15,24-32H2,1-9H3;16-23,31-32H,10-15,24-30H2,1-9H3/q+1;/p+3.

What are the key properties of 3-carboxypropyl-[3-[2-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-6-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxypropyl]-dimethylazanium;[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-[3-[2-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-6-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxypropyl]-dimethylazanium?

3-carboxypropyl-[3-[2-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-6-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxypropyl]-dimethylazanium;[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-[3-[2-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-6-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxypropyl]-dimethylazanium has a molecular weight of 1737.28 g/mol, XLogP of 15.24, 39 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carboxypropyl-[3-[2-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-6-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxypropyl]-dimethylazanium;[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-[3-[2-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-6-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxypropyl]-dimethylazanium is sourced from PubChem (CID 162073608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).