hexadecyl(trimethyl)azanium

C19H42N+ — CID 2681

💊View drug profile → cetrimonium
IUPAChexadecyl(trimethyl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C
InChIInChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1
InChIKeyRLGQACBPNDBWTB-UHFFFAOYSA-N
MW284.55 g/mol
LogP6.17
Rot. Bonds15

About hexadecyl(trimethyl)azanium

hexadecyl(trimethyl)azanium (PubChem CID 2681) has the molecular formula C19H42N+ and a molecular weight of 284.55 g/mol. Its IUPAC name is hexadecyl(trimethyl)azanium.

Molecular Properties

Compound Namehexadecyl(trimethyl)azanium
PubChem CID2681
Molecular FormulaC19H42N+
Molecular Weight284.55 g/mol
Exact Mass284.33
IUPAC Namehexadecyl(trimethyl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C
InChIInChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1
InChIKeyRLGQACBPNDBWTB-UHFFFAOYSA-N
XLogP6.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.55
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze hexadecyl(trimethyl)azanium 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

Didecyldimethylammonium Chloride
CID 23558
Hexadecyltrimethylammonium Bromide
CID 5974
Decamethonium
CID 2968
Decamethonium dibromide
CID 10921
Hexadecyltrimethylammonium chloride
CID 8154
Dodecyltrimethylammonium chloride
CID 8152
Stearyltrimethylammonium chloride
CID 8155
Dodecyltrimethylammonium bromide
CID 14249
Tetradecyltrimethylammonium chloride
CID 20708
Dimethyloctadecylamine
CID 15365
Tetradecyltrimethylammonium bromide
CID 14250
Dioctyldimethylammonium chloride
CID 62581

Frequently Asked Questions

What is the IUPAC name of hexadecyl(trimethyl)azanium?
The IUPAC name of hexadecyl(trimethyl)azanium (CID 2681) is hexadecyl(trimethyl)azanium.
What is the SMILES notation for hexadecyl(trimethyl)azanium?
The canonical SMILES for hexadecyl(trimethyl)azanium is CCCCCCCCCCCCCCCC[N+](C)(C)C.
What is the InChIKey of hexadecyl(trimethyl)azanium?
The InChIKey is RLGQACBPNDBWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1.
What are the key properties of hexadecyl(trimethyl)azanium?
hexadecyl(trimethyl)azanium has a molecular weight of 284.55 g/mol, XLogP of 6.17, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl(trimethyl)azanium is sourced from PubChem (CID 2681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).