2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(6-methylheptyl)indol-1-ium-5-sulfonic acid

C49H63N2O7S2+ — CID 159901623

About 2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(6-methylheptyl)indol-1-ium-5-sulfonic acid

2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(6-methylheptyl)indol-1-ium-5-sulfonic acid (PubChem CID 159901623) has the molecular formula C49H63N2O7S2+ and a molecular weight of 856.18 g/mol. Its IUPAC name is 2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(6-methylheptyl)indol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(6-methylheptyl)indol-1-ium-5-sulfonic acid
• PubChem CID: 159901623
• Molecular Formula: C49H63N2O7S2+
• Molecular Weight: 856.18 g/mol
• Exact Mass: 855.41
• IUPAC Name: 2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(6-methylheptyl)indol-1-ium-5-sulfonic acid
• SMILES: CCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCCC(C)C)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2Oc2ccc(S(=O)(=O)O)cc2)C(C)(C)c2cc(C)ccc21
• InChI: InChI=1S/C49H62N2O7S2/c1-9-10-30-50-43-26-18-35(4)32-41(43)48(5,6)45(50)28-19-36-16-14-17-37(47(36)58-38-21-23-39(24-22-38)59(52,53)54)20-29-46-49(7,8)42-33-40(60(55,56)57)25-27-44(42)51(46)31-13-11-12-15-34(2)3/h18-29,32-34H,9-17,30-31H2,1-8H3,(H-,52,53,54,55,56,57)/p+1
• InChIKey: ZOZBAFHPJZQDJG-UHFFFAOYSA-O
• XLogP: 11.56
• TPSA: 124.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.18
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(6-methylheptyl)indol-1-ium-5-sulfonic acid?

The IUPAC name of 2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(6-methylheptyl)indol-1-ium-5-sulfonic acid (CID 159901623) is 2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(6-methylheptyl)indol-1-ium-5-sulfonic acid.

What is the SMILES notation for 2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(6-methylheptyl)indol-1-ium-5-sulfonic acid?

The canonical SMILES for 2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(6-methylheptyl)indol-1-ium-5-sulfonic acid is CCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCCC(C)C)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2Oc2ccc(S(=O)(=O)O)cc2)C(C)(C)c2cc(C)ccc21.

What is the InChIKey of 2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(6-methylheptyl)indol-1-ium-5-sulfonic acid?

The InChIKey is ZOZBAFHPJZQDJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H62N2O7S2/c1-9-10-30-50-43-26-18-35(4)32-41(43)48(5,6)45(50)28-19-36-16-14-17-37(47(36)58-38-21-23-39(24-22-38)59(52,53)54)20-29-46-49(7,8)42-33-40(60(55,56)57)25-27-44(42)51(46)31-13-11-12-15-34(2)3/h18-29,32-34H,9-17,30-31H2,1-8H3,(H-,52,53,54,55,56,57)/p+1.

What are the key properties of 2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(6-methylheptyl)indol-1-ium-5-sulfonic acid?

2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(6-methylheptyl)indol-1-ium-5-sulfonic acid has a molecular weight of 856.18 g/mol, XLogP of 11.56, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(6-methylheptyl)indol-1-ium-5-sulfonic acid is sourced from PubChem (CID 159901623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).