dimethyl-bis(octadec-1-enyl)azanium chloride

C38H76ClN — CID 71360863

IUPACdimethyl-bis(octadec-1-enyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCC=C[N+](C)(C)C=CCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C38H76N.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h35-38H,5-34H2,1-4H3;1H/q+1;/p-1
InChIKeyTXVXMXYVMYKENA-UHFFFAOYSA-M
MW582.49 g/mol
LogP10.84
Rot. Bonds32

About dimethyl-bis(octadec-1-enyl)azanium chloride

dimethyl-bis(octadec-1-enyl)azanium chloride (PubChem CID 71360863) has the molecular formula C38H76ClN and a molecular weight of 582.49 g/mol. Its IUPAC name is dimethyl-bis(octadec-1-enyl)azanium chloride.

Molecular Properties

Compound Namedimethyl-bis(octadec-1-enyl)azanium chloride
PubChem CID71360863
Molecular FormulaC38H76ClN
Molecular Weight582.49 g/mol
Exact Mass581.57
IUPAC Namedimethyl-bis(octadec-1-enyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCC=C[N+](C)(C)C=CCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C38H76N.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h35-38H,5-34H2,1-4H3;1H/q+1;/p-1
InChIKeyTXVXMXYVMYKENA-UHFFFAOYSA-M
XLogP10.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.49
LogP ≤ 510.84
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 dimethyl-bis(octadec-1-enyl)azanium chloride 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

N,N-dimethyldodecenamine
CID 54137614
Dimethyl-didodecenylammonium chloride
CID 74014596
Undecenyltrimethylammonium bromide
CID 87900907
(Z)-N,N-dimethyloct-1-en-1-amine
CID 134906540
N,N-dimethyloctadec-1-en-1-amine
CID 53401310
N,N-dimethylnonadec-1-en-1-amine
CID 74010646
N-methyl-N-octadec-1-enyloctadec-1-en-1-amine
CID 87390461
Dimethyl ethyl octadecenyl ammonium bromide
CID 86129253
(E)-N,N-diethylnon-1-en-1-amine
CID 101269106
N,N-bis(2-methylpropyl)tridec-1-en-1-amine
CID 170848211
dimethyl-bis[(E)-octadec-1-enyl]azanium bromide
CID 11377118
dimethyl-bis[(E)-octadec-1-enyl]azanium
CID 11377119

Frequently Asked Questions

What is the IUPAC name of dimethyl-bis(octadec-1-enyl)azanium chloride?
The IUPAC name of dimethyl-bis(octadec-1-enyl)azanium chloride (CID 71360863) is dimethyl-bis(octadec-1-enyl)azanium chloride.
What is the SMILES notation for dimethyl-bis(octadec-1-enyl)azanium chloride?
The canonical SMILES for dimethyl-bis(octadec-1-enyl)azanium chloride is CCCCCCCCCCCCCCCCC=C[N+](C)(C)C=CCCCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of dimethyl-bis(octadec-1-enyl)azanium chloride?
The InChIKey is TXVXMXYVMYKENA-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H76N.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h35-38H,5-34H2,1-4H3;1H/q+1;/p-1.
What are the key properties of dimethyl-bis(octadec-1-enyl)azanium chloride?
dimethyl-bis(octadec-1-enyl)azanium chloride has a molecular weight of 582.49 g/mol, XLogP of 10.84, 32 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis(octadec-1-enyl)azanium chloride is sourced from PubChem (CID 71360863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).