2-[2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-5-(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid

C49H62N5O12S2+ — CID 159570487

About 2-[2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-5-(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid

2-[2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-5-(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid (PubChem CID 159570487) has the molecular formula C49H62N5O12S2+ and a molecular weight of 977.19 g/mol. Its IUPAC name is 2-[2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-5-(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-5-(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid
• PubChem CID: 159570487
• Molecular Formula: C49H62N5O12S2+
• Molecular Weight: 977.19 g/mol
• Exact Mass: 976.38
• IUPAC Name: 2-[2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-5-(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid
• SMILES: CCN1C(=CC=C2C=C(C=CC3=[N+](CC)c4ccc(S(=O)(=O)O)cc4C3(C)C)CC(C(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)(C(=O)NCCS(=O)(=O)O)C2)C(C)(C)c2cc(C)ccc21
• InChI: InChI=1S/C49H61N5O12S2/c1-8-52-38-18-14-32(3)27-36(38)47(4,5)40(52)20-15-33-28-34(16-21-41-48(6,7)37-29-35(68(63,64)65)17-19-39(37)53(41)9-2)31-49(30-33,46(59)51-25-26-67(60,61)62)45(58)50-24-12-10-11-13-44(57)66-54-42(55)22-23-43(54)56/h14-21,27-29H,8-13,22-26,30-31H2,1-7H3,(H3-,50,51,58,59,60,61,62,63,64,65)/p+1
• InChIKey: ZUKCJRXKSMHFAU-UHFFFAOYSA-O
• XLogP: 5.82
• TPSA: 236.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.19
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-5-(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid?

The IUPAC name of 2-[2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-5-(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid (CID 159570487) is 2-[2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-5-(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid.

What is the SMILES notation for 2-[2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-5-(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid?

The canonical SMILES for 2-[2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-5-(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid is CCN1C(=CC=C2C=C(C=CC3=[N+](CC)c4ccc(S(=O)(=O)O)cc4C3(C)C)CC(C(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)(C(=O)NCCS(=O)(=O)O)C2)C(C)(C)c2cc(C)ccc21.

What is the InChIKey of 2-[2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-5-(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid?

The InChIKey is ZUKCJRXKSMHFAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H61N5O12S2/c1-8-52-38-18-14-32(3)27-36(38)47(4,5)40(52)20-15-33-28-34(16-21-41-48(6,7)37-29-35(68(63,64)65)17-19-39(37)53(41)9-2)31-49(30-33,46(59)51-25-26-67(60,61)62)45(58)50-24-12-10-11-13-44(57)66-54-42(55)22-23-43(54)56/h14-21,27-29H,8-13,22-26,30-31H2,1-7H3,(H3-,50,51,58,59,60,61,62,63,64,65)/p+1.

What are the key properties of 2-[2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-5-(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid?

2-[2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-5-(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid has a molecular weight of 977.19 g/mol, XLogP of 5.82, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-5-(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid is sourced from PubChem (CID 159570487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).