hexadecyl-(1H-imidazol-5-ylmethyl)-dimethylazanium;chloride;hydrochloride

C22H45Cl2N3 — CID 21144687

IUPAChexadecyl-(1H-imidazol-5-ylmethyl)-dimethylazanium;chloride;hydrochloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)Cc1cnc[nH]1.Cl.[Cl-]
InChIInChI=1S/C22H44N3.2ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(2,3)20-22-19-23-21-24-22;;/h19,21H,4-18,20H2,1-3H3,(H,23,24);2*1H/q+1;;/p-1
InChIKeyGPNZVDNEYYHUDA-UHFFFAOYSA-M
MW422.53 g/mol
LogP3.89
Rot. Bonds17

About hexadecyl-(1H-imidazol-5-ylmethyl)-dimethylazanium;chloride;hydrochloride

hexadecyl-(1H-imidazol-5-ylmethyl)-dimethylazanium;chloride;hydrochloride (PubChem CID 21144687) has the molecular formula C22H45Cl2N3 and a molecular weight of 422.53 g/mol. Its IUPAC name is hexadecyl-(1H-imidazol-5-ylmethyl)-dimethylazanium;chloride;hydrochloride.

Molecular Properties

Compound Namehexadecyl-(1H-imidazol-5-ylmethyl)-dimethylazanium;chloride;hydrochloride
PubChem CID21144687
Molecular FormulaC22H45Cl2N3
Molecular Weight422.53 g/mol
Exact Mass421.30
IUPAC Namehexadecyl-(1H-imidazol-5-ylmethyl)-dimethylazanium;chloride;hydrochloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)Cc1cnc[nH]1.Cl.[Cl-]
InChIInChI=1S/C22H44N3.2ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(2,3)20-22-19-23-21-24-22;;/h19,21H,4-18,20H2,1-3H3,(H,23,24);2*1H/q+1;;/p-1
InChIKeyGPNZVDNEYYHUDA-UHFFFAOYSA-M
XLogP3.89
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze hexadecyl-(1H-imidazol-5-ylmethyl)-dimethylazanium;chloride;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

Vuf 5207
CID 11672774
(1H-Imidazol-4-yl)nonane
CID 21193634
5-pentadecyl-1H-imidazol-2-amine;hydrochloride
CID 25180810
N,N-diethyl-5-(1H-imidazol-5-yl)pentan-1-amine
CID 11492189
N-butyl-5-(1H-imidazol-5-yl)pentan-1-amine
CID 11572015
5-(1H-imidazol-5-yl)-N-propylpentan-1-amine
CID 11600849
N-ethyl-5-(1H-imidazol-5-yl)pentan-1-amine
CID 11679919
N,N-diethyl-4-(1H-imidazol-5-yl)butan-1-amine
CID 11701199
N-[2-(1H-imidazol-5-yl)ethyl]heptan-1-amine
CID 14712099
13-(1H-imidazol-5-yl)tridecan-1-amine
CID 11288570
14-(1H-imidazol-5-yl)tetradecan-1-amine
CID 11346501
5-(12-pyrrolidin-1-yldodecyl)-1H-imidazole
CID 11358657

Frequently Asked Questions

What is the IUPAC name of hexadecyl-(1H-imidazol-5-ylmethyl)-dimethylazanium;chloride;hydrochloride?
The IUPAC name of hexadecyl-(1H-imidazol-5-ylmethyl)-dimethylazanium;chloride;hydrochloride (CID 21144687) is hexadecyl-(1H-imidazol-5-ylmethyl)-dimethylazanium;chloride;hydrochloride.
What is the SMILES notation for hexadecyl-(1H-imidazol-5-ylmethyl)-dimethylazanium;chloride;hydrochloride?
The canonical SMILES for hexadecyl-(1H-imidazol-5-ylmethyl)-dimethylazanium;chloride;hydrochloride is CCCCCCCCCCCCCCCC[N+](C)(C)Cc1cnc[nH]1.Cl.[Cl-].
What is the InChIKey of hexadecyl-(1H-imidazol-5-ylmethyl)-dimethylazanium;chloride;hydrochloride?
The InChIKey is GPNZVDNEYYHUDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H44N3.2ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(2,3)20-22-19-23-21-24-22;;/h19,21H,4-18,20H2,1-3H3,(H,23,24);2*1H/q+1;;/p-1.
What are the key properties of hexadecyl-(1H-imidazol-5-ylmethyl)-dimethylazanium;chloride;hydrochloride?
hexadecyl-(1H-imidazol-5-ylmethyl)-dimethylazanium;chloride;hydrochloride has a molecular weight of 422.53 g/mol, XLogP of 3.89, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-(1H-imidazol-5-ylmethyl)-dimethylazanium;chloride;hydrochloride is sourced from PubChem (CID 21144687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).