1-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-5-sulfo-3H-indol-2-ylidene)ethylidene]-2-[4-(4-methyl-3-oxopentyl)phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonic acid

C48H59N2O8S2+ — CID 166510596

About 1-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-5-sulfo-3H-indol-2-ylidene)ethylidene]-2-[4-(4-methyl-3-oxopentyl)phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonic acid

1-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-5-sulfo-3H-indol-2-ylidene)ethylidene]-2-[4-(4-methyl-3-oxopentyl)phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonic acid (PubChem CID 166510596) has the molecular formula C48H59N2O8S2+ and a molecular weight of 856.14 g/mol. Its IUPAC name is 1-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-5-sulfo-3H-indol-2-ylidene)ethylidene]-2-[4-(4-methyl-3-oxopentyl)phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-5-sulfo-3H-indol-2-ylidene)ethylidene]-2-[4-(4-methyl-3-oxopentyl)phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
• PubChem CID: 166510596
• Molecular Formula: C48H59N2O8S2+
• Molecular Weight: 856.14 g/mol
• Exact Mass: 855.37
• IUPAC Name: 1-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-5-sulfo-3H-indol-2-ylidene)ethylidene]-2-[4-(4-methyl-3-oxopentyl)phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
• SMILES: CCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCC)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2Oc2ccc(CCC(=O)C(C)C)cc2)Cc2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C48H58N2O8S2/c1-7-9-28-49-38(30-37-31-40(59(52,53)54)22-24-43(37)49)19-17-35-12-11-13-36(47(35)58-39-20-14-34(15-21-39)16-26-45(51)33(3)4)18-27-46-48(5,6)42-32-41(60(55,56)57)23-25-44(42)50(46)29-10-8-2/h14-15,17-25,27,31-33H,7-13,16,26,28-30H2,1-6H3,(H-,52,53,54,55,56,57)/p+1
• InChIKey: JLLXNBFWEVOOQZ-UHFFFAOYSA-O
• XLogP: 10.26
• TPSA: 141.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.14
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-5-sulfo-3H-indol-2-ylidene)ethylidene]-2-[4-(4-methyl-3-oxopentyl)phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The IUPAC name of 1-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-5-sulfo-3H-indol-2-ylidene)ethylidene]-2-[4-(4-methyl-3-oxopentyl)phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonic acid (CID 166510596) is 1-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-5-sulfo-3H-indol-2-ylidene)ethylidene]-2-[4-(4-methyl-3-oxopentyl)phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonic acid.

What is the SMILES notation for 1-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-5-sulfo-3H-indol-2-ylidene)ethylidene]-2-[4-(4-methyl-3-oxopentyl)phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The canonical SMILES for 1-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-5-sulfo-3H-indol-2-ylidene)ethylidene]-2-[4-(4-methyl-3-oxopentyl)phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonic acid is CCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCC)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2Oc2ccc(CCC(=O)C(C)C)cc2)Cc2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 1-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-5-sulfo-3H-indol-2-ylidene)ethylidene]-2-[4-(4-methyl-3-oxopentyl)phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The InChIKey is JLLXNBFWEVOOQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H58N2O8S2/c1-7-9-28-49-38(30-37-31-40(59(52,53)54)22-24-43(37)49)19-17-35-12-11-13-36(47(35)58-39-20-14-34(15-21-39)16-26-45(51)33(3)4)18-27-46-48(5,6)42-32-41(60(55,56)57)23-25-44(42)50(46)29-10-8-2/h14-15,17-25,27,31-33H,7-13,16,26,28-30H2,1-6H3,(H-,52,53,54,55,56,57)/p+1.

What are the key properties of 1-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-5-sulfo-3H-indol-2-ylidene)ethylidene]-2-[4-(4-methyl-3-oxopentyl)phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

1-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-5-sulfo-3H-indol-2-ylidene)ethylidene]-2-[4-(4-methyl-3-oxopentyl)phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonic acid has a molecular weight of 856.14 g/mol, XLogP of 10.26, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-5-sulfo-3H-indol-2-ylidene)ethylidene]-2-[4-(4-methyl-3-oxopentyl)phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonic acid is sourced from PubChem (CID 166510596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).