1-(cyclobutylmethyl)-1-ethylazocan-1-ium

C14H28N+ — CID 22646006

IUPAC1-(cyclobutylmethyl)-1-ethylazocan-1-ium
SMILESCC[N+]1(CC2CCC2)CCCCCCC1
InChIInChI=1S/C14H28N/c1-2-15(13-14-9-8-10-14)11-6-4-3-5-7-12-15/h14H,2-13H2,1H3/q+1
InChIKeyNBMOKAMDHGRYSN-UHFFFAOYSA-N
MW210.38 g/mol
LogP3.59
Rot. Bonds3

About 1-(cyclobutylmethyl)-1-ethylazocan-1-ium

1-(cyclobutylmethyl)-1-ethylazocan-1-ium (PubChem CID 22646006) has the molecular formula C14H28N+ and a molecular weight of 210.38 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-1-ethylazocan-1-ium.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-1-ethylazocan-1-ium
PubChem CID22646006
Molecular FormulaC14H28N+
Molecular Weight210.38 g/mol
Exact Mass210.22
IUPAC Name1-(cyclobutylmethyl)-1-ethylazocan-1-ium
SMILESCC[N+]1(CC2CCC2)CCCCCCC1
InChIInChI=1S/C14H28N/c1-2-15(13-14-9-8-10-14)11-6-4-3-5-7-12-15/h14H,2-13H2,1H3/q+1
InChIKeyNBMOKAMDHGRYSN-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(cyclobutylmethyl)-1-ethylazocan-1-ium 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 1-(cyclobutylmethyl)-1-ethylazocan-1-ium?
The IUPAC name of 1-(cyclobutylmethyl)-1-ethylazocan-1-ium (CID 22646006) is 1-(cyclobutylmethyl)-1-ethylazocan-1-ium.
What is the SMILES notation for 1-(cyclobutylmethyl)-1-ethylazocan-1-ium?
The canonical SMILES for 1-(cyclobutylmethyl)-1-ethylazocan-1-ium is CC[N+]1(CC2CCC2)CCCCCCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-1-ethylazocan-1-ium?
The InChIKey is NBMOKAMDHGRYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N/c1-2-15(13-14-9-8-10-14)11-6-4-3-5-7-12-15/h14H,2-13H2,1H3/q+1.
What are the key properties of 1-(cyclobutylmethyl)-1-ethylazocan-1-ium?
1-(cyclobutylmethyl)-1-ethylazocan-1-ium has a molecular weight of 210.38 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-1-ethylazocan-1-ium is sourced from PubChem (CID 22646006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).