N,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine

C22H43N2+ — CID 3063693

IUPACN,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine
SMILESC[N+]1(CCN(CC2CCCCC2)CC2CCCCC2)CCCCC1
InChIInChI=1S/C22H43N2/c1-24(16-9-4-10-17-24)18-15-23(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22/h21-22H,2-20H2,1H3/q+1
InChIKeyUUULKOZLPGKLJV-UHFFFAOYSA-N
MW335.60 g/mol
LogP5.08
Rot. Bonds7

About N,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine

N,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine (PubChem CID 3063693) has the molecular formula C22H43N2+ and a molecular weight of 335.60 g/mol. Its IUPAC name is N,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine.

Molecular Properties

Compound NameN,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine
PubChem CID3063693
Molecular FormulaC22H43N2+
Molecular Weight335.60 g/mol
Exact Mass335.34
IUPAC NameN,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine
SMILESC[N+]1(CCN(CC2CCCCC2)CC2CCCCC2)CCCCC1
InChIInChI=1S/C22H43N2/c1-24(16-9-4-10-17-24)18-15-23(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22/h21-22H,2-20H2,1H3/q+1
InChIKeyUUULKOZLPGKLJV-UHFFFAOYSA-N
XLogP5.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.60
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine 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 N,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine?
The IUPAC name of N,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine (CID 3063693) is N,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine.
What is the SMILES notation for N,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine?
The canonical SMILES for N,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine is C[N+]1(CCN(CC2CCCCC2)CC2CCCCC2)CCCCC1.
What is the InChIKey of N,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine?
The InChIKey is UUULKOZLPGKLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N2/c1-24(16-9-4-10-17-24)18-15-23(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22/h21-22H,2-20H2,1H3/q+1.
What are the key properties of N,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine?
N,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine has a molecular weight of 335.60 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine is sourced from PubChem (CID 3063693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).