dihexyl-methyl-(6-methyloctyl)azanium chloride

C22H48ClN — CID 175281709

IUPACdihexyl-methyl-(6-methyloctyl)azanium chloride
SMILESCCCCCC[N+](C)(CCCCCC)CCCCCC(C)CC.[Cl-]
InChIInChI=1S/C22H48N.ClH/c1-6-9-11-15-19-23(5,20-16-12-10-7-2)21-17-13-14-18-22(4)8-3;/h22H,6-21H2,1-5H3;1H/q+1;/p-1
InChIKeyTWUIJBWRKNVXOR-UHFFFAOYSA-M
MW362.09 g/mol
LogP4.20
Rot. Bonds17

About dihexyl-methyl-(6-methyloctyl)azanium chloride

dihexyl-methyl-(6-methyloctyl)azanium chloride (PubChem CID 175281709) has the molecular formula C22H48ClN and a molecular weight of 362.09 g/mol. Its IUPAC name is dihexyl-methyl-(6-methyloctyl)azanium chloride.

Molecular Properties

Compound Namedihexyl-methyl-(6-methyloctyl)azanium chloride
PubChem CID175281709
Molecular FormulaC22H48ClN
Molecular Weight362.09 g/mol
Exact Mass361.35
IUPAC Namedihexyl-methyl-(6-methyloctyl)azanium chloride
SMILESCCCCCC[N+](C)(CCCCCC)CCCCCC(C)CC.[Cl-]
InChIInChI=1S/C22H48N.ClH/c1-6-9-11-15-19-23(5,20-16-12-10-7-2)21-17-13-14-18-22(4)8-3;/h22H,6-21H2,1-5H3;1H/q+1;/p-1
InChIKeyTWUIJBWRKNVXOR-UHFFFAOYSA-M
XLogP4.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.09
LogP ≤ 54.20
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'}

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Related Compounds

hexane;3-methylnonane
CID 173294071
(3R)-3-methylhexacosane
CID 134824557
(3R)-3-methyloctadecane
CID 98094048
3-methyldodecane
CID 28469
(3R)-3-methyltetracosane
CID 162842417
3,17-dimethylheptatriacontane
CID 6431061
3,13-dimethyltritriacontane
CID 6431058
3,13,19-trimethylheptatriacontane
CID 172565400
3,17-dimethylhentriacontane
CID 6431060
(3R,11S)-3,11-dimethyltricosane
CID 163011810
methane;3-methyltridecane
CID 161019087
3,14-dimethylhexacosane
CID 91515224

Frequently Asked Questions

What is the IUPAC name of dihexyl-methyl-(6-methyloctyl)azanium chloride?
The IUPAC name of dihexyl-methyl-(6-methyloctyl)azanium chloride (CID 175281709) is dihexyl-methyl-(6-methyloctyl)azanium chloride.
What is the SMILES notation for dihexyl-methyl-(6-methyloctyl)azanium chloride?
The canonical SMILES for dihexyl-methyl-(6-methyloctyl)azanium chloride is CCCCCC[N+](C)(CCCCCC)CCCCCC(C)CC.[Cl-].
What is the InChIKey of dihexyl-methyl-(6-methyloctyl)azanium chloride?
The InChIKey is TWUIJBWRKNVXOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H48N.ClH/c1-6-9-11-15-19-23(5,20-16-12-10-7-2)21-17-13-14-18-22(4)8-3;/h22H,6-21H2,1-5H3;1H/q+1;/p-1.
What are the key properties of dihexyl-methyl-(6-methyloctyl)azanium chloride?
dihexyl-methyl-(6-methyloctyl)azanium chloride has a molecular weight of 362.09 g/mol, XLogP of 4.20, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl-methyl-(6-methyloctyl)azanium chloride is sourced from PubChem (CID 175281709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).