1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1-methylazocan-1-ium

C20H31ClN+ — CID 12025547

IUPAC1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1-methylazocan-1-ium
SMILESC[N+]1(CC2(c3ccc(Cl)cc3)CCCC2)CCCCCCC1
InChIInChI=1S/C20H31ClN/c1-22(15-7-3-2-4-8-16-22)17-20(13-5-6-14-20)18-9-11-19(21)12-10-18/h9-12H,2-8,13-17H2,1H3/q+1
InChIKeyNRLVXQBHPAIBID-UHFFFAOYSA-N
MW320.93 g/mol
LogP5.56
Rot. Bonds3

About 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1-methylazocan-1-ium

1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1-methylazocan-1-ium (PubChem CID 12025547) has the molecular formula C20H31ClN+ and a molecular weight of 320.93 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1-methylazocan-1-ium.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1-methylazocan-1-ium
PubChem CID12025547
Molecular FormulaC20H31ClN+
Molecular Weight320.93 g/mol
Exact Mass320.21
IUPAC Name1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1-methylazocan-1-ium
SMILESC[N+]1(CC2(c3ccc(Cl)cc3)CCCC2)CCCCCCC1
InChIInChI=1S/C20H31ClN/c1-22(15-7-3-2-4-8-16-22)17-20(13-5-6-14-20)18-9-11-19(21)12-10-18/h9-12H,2-8,13-17H2,1H3/q+1
InChIKeyNRLVXQBHPAIBID-UHFFFAOYSA-N
XLogP5.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.93
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1-methylazocan-1-ium?
The IUPAC name of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1-methylazocan-1-ium (CID 12025547) is 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1-methylazocan-1-ium.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1-methylazocan-1-ium?
The canonical SMILES for 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1-methylazocan-1-ium is C[N+]1(CC2(c3ccc(Cl)cc3)CCCC2)CCCCCCC1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1-methylazocan-1-ium?
The InChIKey is NRLVXQBHPAIBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN/c1-22(15-7-3-2-4-8-16-22)17-20(13-5-6-14-20)18-9-11-19(21)12-10-18/h9-12H,2-8,13-17H2,1H3/q+1.
What are the key properties of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1-methylazocan-1-ium?
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1-methylazocan-1-ium has a molecular weight of 320.93 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1-methylazocan-1-ium is sourced from PubChem (CID 12025547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).