2-(5'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)-N-phenylethanimine

C25H31N2+ — CID 91577871

IUPAC2-(5'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)-N-phenylethanimine
SMILESCCC[N+]1=C(C/C=N/c2ccccc2)C2(CCCCC2)c2cc(C)ccc21
InChIInChI=1S/C25H31N2/c1-3-18-27-23-13-12-20(2)19-22(23)25(15-8-5-9-16-25)24(27)14-17-26-21-10-6-4-7-11-21/h4,6-7,10-13,17,19H,3,5,8-9,14-16,18H2,1-2H3/q+1/b26-17+
InChIKeyQJSPOQFDBDDJDJ-YZSQISJMSA-N
MW359.54 g/mol
LogP6.50
Rot. Bonds5

About 2-(5'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)-N-phenylethanimine

2-(5'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)-N-phenylethanimine (PubChem CID 91577871) has the molecular formula C25H31N2+ and a molecular weight of 359.54 g/mol. Its IUPAC name is 2-(5'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)-N-phenylethanimine.

Molecular Properties

Compound Name2-(5'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)-N-phenylethanimine
PubChem CID91577871
Molecular FormulaC25H31N2+
Molecular Weight359.54 g/mol
Exact Mass359.25
IUPAC Name2-(5'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)-N-phenylethanimine
SMILESCCC[N+]1=C(C/C=N/c2ccccc2)C2(CCCCC2)c2cc(C)ccc21
InChIInChI=1S/C25H31N2/c1-3-18-27-23-13-12-20(2)19-22(23)25(15-8-5-9-16-25)24(27)14-17-26-21-10-6-4-7-11-21/h4,6-7,10-13,17,19H,3,5,8-9,14-16,18H2,1-2H3/q+1/b26-17+
InChIKeyQJSPOQFDBDDJDJ-YZSQISJMSA-N
XLogP6.50
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.54
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(5'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)-N-phenylethanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)-N-phenylethanimine?
The IUPAC name of 2-(5'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)-N-phenylethanimine (CID 91577871) is 2-(5'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)-N-phenylethanimine.
What is the SMILES notation for 2-(5'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)-N-phenylethanimine?
The canonical SMILES for 2-(5'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)-N-phenylethanimine is CCC[N+]1=C(C/C=N/c2ccccc2)C2(CCCCC2)c2cc(C)ccc21.
What is the InChIKey of 2-(5'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)-N-phenylethanimine?
The InChIKey is QJSPOQFDBDDJDJ-YZSQISJMSA-N. The full InChI is InChI=1S/C25H31N2/c1-3-18-27-23-13-12-20(2)19-22(23)25(15-8-5-9-16-25)24(27)14-17-26-21-10-6-4-7-11-21/h4,6-7,10-13,17,19H,3,5,8-9,14-16,18H2,1-2H3/q+1/b26-17+.
What are the key properties of 2-(5'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)-N-phenylethanimine?
2-(5'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)-N-phenylethanimine has a molecular weight of 359.54 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)-N-phenylethanimine is sourced from PubChem (CID 91577871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).