2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[(4-methylphenyl)methyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole

C40H44ClN2+ — CID 72516952

About 2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[(4-methylphenyl)methyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole

2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[(4-methylphenyl)methyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole (PubChem CID 72516952) has the molecular formula C40H44ClN2+ and a molecular weight of 588.26 g/mol. Its IUPAC name is 2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[(4-methylphenyl)methyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole.

Molecular Properties

• Compound Name: 2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[(4-methylphenyl)methyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole
• PubChem CID: 72516952
• Molecular Formula: C40H44ClN2+
• Molecular Weight: 588.26 g/mol
• Exact Mass: 587.32
• IUPAC Name: 2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[(4-methylphenyl)methyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole
• SMILES: CCN1C(=CC=C2CCCC(C=CC3=[N+](Cc4ccc(C)cc4)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21
• InChI: InChI=1S/C40H44ClN2/c1-7-42-34-17-10-8-15-32(34)39(3,4)36(42)25-23-30-13-12-14-31(38(30)41)24-26-37-40(5,6)33-16-9-11-18-35(33)43(37)27-29-21-19-28(2)20-22-29/h8-11,15-26H,7,12-14,27H2,1-6H3/q+1
• InChIKey: PVFIOWQTMIIVAP-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.26
LogP ≤ 5	10.43
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 2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[(4-methylphenyl)methyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole?

The IUPAC name of 2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[(4-methylphenyl)methyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole (CID 72516952) is 2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[(4-methylphenyl)methyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole.

What is the SMILES notation for 2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[(4-methylphenyl)methyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole?

The canonical SMILES for 2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[(4-methylphenyl)methyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole is CCN1C(=CC=C2CCCC(C=CC3=[N+](Cc4ccc(C)cc4)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.

What is the InChIKey of 2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[(4-methylphenyl)methyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole?

The InChIKey is PVFIOWQTMIIVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44ClN2/c1-7-42-34-17-10-8-15-32(34)39(3,4)36(42)25-23-30-13-12-14-31(38(30)41)24-26-37-40(5,6)33-16-9-11-18-35(33)43(37)27-29-21-19-28(2)20-22-29/h8-11,15-26H,7,12-14,27H2,1-6H3/q+1.

What are the key properties of 2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[(4-methylphenyl)methyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole?

2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[(4-methylphenyl)methyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole has a molecular weight of 588.26 g/mol, XLogP of 10.43, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[(4-methylphenyl)methyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole is sourced from PubChem (CID 72516952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).