2-[2-[5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

C46H61N4O13S3+ — CID 163732074

About 2-[2-[5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

2-[2-[5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (PubChem CID 163732074) has the molecular formula C46H61N4O13S3+ and a molecular weight of 974.21 g/mol. Its IUPAC name is 2-[2-[5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 163732074
• Molecular Formula: C46H61N4O13S3+
• Molecular Weight: 974.21 g/mol
• Exact Mass: 973.34
• IUPAC Name: 2-[2-[5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• SMILES: CCOC(=O)CCCCCNC(=O)C1(C(=O)NCCS(=O)(=O)O)CC(=CC=C2N(CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C=C(C=CC2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C1
• InChI: InChI=1S/C46H60N4O13S3/c1-8-49-37-19-17-33(65(57,58)59)27-35(37)44(4,5)39(49)21-15-31-26-32(16-22-40-45(6,7)36-28-34(66(60,61)62)18-20-38(36)50(40)9-2)30-46(29-31,43(53)48-24-25-64(54,55)56)42(52)47-23-13-11-12-14-41(51)63-10-3/h15-22,26-28H,8-14,23-25,29-30H2,1-7H3,(H4-,47,48,52,53,54,55,56,57,58,59,60,61,62)/p+1
• InChIKey: LAKWBCYMWGEWJB-UHFFFAOYSA-O
• XLogP: 5.71
• TPSA: 253.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.21
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	5
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': '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-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of 2-[2-[5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (CID 163732074) is 2-[2-[5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for 2-[2-[5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for 2-[2-[5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is CCOC(=O)CCCCCNC(=O)C1(C(=O)NCCS(=O)(=O)O)CC(=CC=C2N(CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C=C(C=CC2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C1.

What is the InChIKey of 2-[2-[5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is LAKWBCYMWGEWJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H60N4O13S3/c1-8-49-37-19-17-33(65(57,58)59)27-35(37)44(4,5)39(49)21-15-31-26-32(16-22-40-45(6,7)36-28-34(66(60,61)62)18-20-38(36)50(40)9-2)30-46(29-31,43(53)48-24-25-64(54,55)56)42(52)47-23-13-11-12-14-41(51)63-10-3/h15-22,26-28H,8-14,23-25,29-30H2,1-7H3,(H4-,47,48,52,53,54,55,56,57,58,59,60,61,62)/p+1.

What are the key properties of 2-[2-[5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

2-[2-[5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 974.21 g/mol, XLogP of 5.71, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 163732074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).