2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium

C35H41ClN+ — CID 59062109

About 2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium

2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium (PubChem CID 59062109) has the molecular formula C35H41ClN+ and a molecular weight of 511.17 g/mol. Its IUPAC name is 2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium.

Molecular Properties

• Compound Name: 2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium
• PubChem CID: 59062109
• Molecular Formula: C35H41ClN+
• Molecular Weight: 511.17 g/mol
• Exact Mass: 510.29
• IUPAC Name: 2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium
• SMILES: CCC1C(=CC=C2CCCC(C=CC3=[N+](CC)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21
• InChI: InChI=1S/C35H41ClN/c1-7-26-27-16-9-10-17-28(27)34(3,4)29(26)22-20-24-14-13-15-25(33(24)36)21-23-32-35(5,6)30-18-11-12-19-31(30)37(32)8-2/h9-12,16-23,26H,7-8,13-15H2,1-6H3/q+1
• InChIKey: GYSSDPGBXKWGSS-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 3.01 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.17
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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-(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium?

The IUPAC name of 2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium (CID 59062109) is 2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium.

What is the SMILES notation for 2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium?

The canonical SMILES for 2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium is CCC1C(=CC=C2CCCC(C=CC3=[N+](CC)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.

What is the InChIKey of 2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium?

The InChIKey is GYSSDPGBXKWGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClN/c1-7-26-27-16-9-10-17-28(27)34(3,4)29(26)22-20-24-14-13-15-25(33(24)36)21-23-32-35(5,6)30-18-11-12-19-31(30)37(32)8-2/h9-12,16-23,26H,7-8,13-15H2,1-6H3/q+1.

What are the key properties of 2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium?

2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium has a molecular weight of 511.17 g/mol, XLogP of 9.65, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium is sourced from PubChem (CID 59062109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).