(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-cyclohexylethyl)-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-cyclohexylethyl)-3,3,5-trimethylindole

C48H64ClN2+ — CID 173477054

About (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-cyclohexylethyl)-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-cyclohexylethyl)-3,3,5-trimethylindole

(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-cyclohexylethyl)-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-cyclohexylethyl)-3,3,5-trimethylindole (PubChem CID 173477054) has the molecular formula C48H64ClN2+ and a molecular weight of 704.51 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-cyclohexylethyl)-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-cyclohexylethyl)-3,3,5-trimethylindole.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-cyclohexylethyl)-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-cyclohexylethyl)-3,3,5-trimethylindole
• PubChem CID: 173477054
• Molecular Formula: C48H64ClN2+
• Molecular Weight: 704.51 g/mol
• Exact Mass: 703.48
• IUPAC Name: (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-cyclohexylethyl)-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-cyclohexylethyl)-3,3,5-trimethylindole
• SMILES: Cc1ccc2c(c1)C(C)(C)C(/C=C/C1=C(Cl)/C(=C/C=C3/N(CCC4CCCCC4)c4ccc(C)cc4C3(C)C)CCC1)=[N+]2CCC1CCCCC1
• InChI: InChI=1S/C48H64ClN2/c1-34-20-24-42-40(32-34)47(3,4)44(50(42)30-28-36-14-9-7-10-15-36)26-22-38-18-13-19-39(46(38)49)23-27-45-48(5,6)41-33-35(2)21-25-43(41)51(45)31-29-37-16-11-8-12-17-37/h20-27,32-33,36-37H,7-19,28-31H2,1-6H3/q+1
• InChIKey: DQLDGDLQLLHKNL-UHFFFAOYSA-N
• XLogP: 13.46
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.51
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-cyclohexylethyl)-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-cyclohexylethyl)-3,3,5-trimethylindole?

The IUPAC name of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-cyclohexylethyl)-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-cyclohexylethyl)-3,3,5-trimethylindole (CID 173477054) is (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-cyclohexylethyl)-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-cyclohexylethyl)-3,3,5-trimethylindole.

What is the SMILES notation for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-cyclohexylethyl)-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-cyclohexylethyl)-3,3,5-trimethylindole?

The canonical SMILES for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-cyclohexylethyl)-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-cyclohexylethyl)-3,3,5-trimethylindole is Cc1ccc2c(c1)C(C)(C)C(/C=C/C1=C(Cl)/C(=C/C=C3/N(CCC4CCCCC4)c4ccc(C)cc4C3(C)C)CCC1)=[N+]2CCC1CCCCC1.

What is the InChIKey of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-cyclohexylethyl)-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-cyclohexylethyl)-3,3,5-trimethylindole?

The InChIKey is DQLDGDLQLLHKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64ClN2/c1-34-20-24-42-40(32-34)47(3,4)44(50(42)30-28-36-14-9-7-10-15-36)26-22-38-18-13-19-39(46(38)49)23-27-45-48(5,6)41-33-35(2)21-25-43(41)51(45)31-29-37-16-11-8-12-17-37/h20-27,32-33,36-37H,7-19,28-31H2,1-6H3/q+1.

What are the key properties of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-cyclohexylethyl)-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-cyclohexylethyl)-3,3,5-trimethylindole?

(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-cyclohexylethyl)-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-cyclohexylethyl)-3,3,5-trimethylindole has a molecular weight of 704.51 g/mol, XLogP of 13.46, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-cyclohexylethyl)-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-cyclohexylethyl)-3,3,5-trimethylindole is sourced from PubChem (CID 173477054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).