benzyl-methyl-octyl-propan-2-ylazanium chloride

C19H34ClN — CID 162516687

IUPACbenzyl-methyl-octyl-propan-2-ylazanium chloride
SMILESCCCCCCCC[N+](C)(Cc1ccccc1)C(C)C.[Cl-]
InChIInChI=1S/C19H34N.ClH/c1-5-6-7-8-9-13-16-20(4,18(2)3)17-19-14-11-10-12-15-19;/h10-12,14-15,18H,5-9,13,16-17H2,1-4H3;1H/q+1;/p-1
InChIKeyQVPMKQOLDQXDCG-UHFFFAOYSA-M
MW311.94 g/mol
LogP2.41
Rot. Bonds10

About benzyl-methyl-octyl-propan-2-ylazanium chloride

benzyl-methyl-octyl-propan-2-ylazanium chloride (PubChem CID 162516687) has the molecular formula C19H34ClN and a molecular weight of 311.94 g/mol. Its IUPAC name is benzyl-methyl-octyl-propan-2-ylazanium chloride.

Molecular Properties

Compound Namebenzyl-methyl-octyl-propan-2-ylazanium chloride
PubChem CID162516687
Molecular FormulaC19H34ClN
Molecular Weight311.94 g/mol
Exact Mass311.24
IUPAC Namebenzyl-methyl-octyl-propan-2-ylazanium chloride
SMILESCCCCCCCC[N+](C)(Cc1ccccc1)C(C)C.[Cl-]
InChIInChI=1S/C19H34N.ClH/c1-5-6-7-8-9-13-16-20(4,18(2)3)17-19-14-11-10-12-15-19;/h10-12,14-15,18H,5-9,13,16-17H2,1-4H3;1H/q+1;/p-1
InChIKeyQVPMKQOLDQXDCG-UHFFFAOYSA-M
XLogP2.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.94
LogP ≤ 52.41
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

benzyl-heptyl-dimethylazanium chloride
CID 23274918
bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
CID 159396332
bis(benzyl-dimethyl-tetradecylazanium);dichloride;hydrate
CID 158851998
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
benzyl-dodecyl-ethyl-methylazanium chloride
CID 22311759
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-dodecyl-dimethylazanium bromide
CID 23705
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
benzyl-tri(tetradecyl)azanium
CID 90292155
tribenzyl(heptadecyl)azanium
CID 87810637

Frequently Asked Questions

What is the IUPAC name of benzyl-methyl-octyl-propan-2-ylazanium chloride?
The IUPAC name of benzyl-methyl-octyl-propan-2-ylazanium chloride (CID 162516687) is benzyl-methyl-octyl-propan-2-ylazanium chloride.
What is the SMILES notation for benzyl-methyl-octyl-propan-2-ylazanium chloride?
The canonical SMILES for benzyl-methyl-octyl-propan-2-ylazanium chloride is CCCCCCCC[N+](C)(Cc1ccccc1)C(C)C.[Cl-].
What is the InChIKey of benzyl-methyl-octyl-propan-2-ylazanium chloride?
The InChIKey is QVPMKQOLDQXDCG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H34N.ClH/c1-5-6-7-8-9-13-16-20(4,18(2)3)17-19-14-11-10-12-15-19;/h10-12,14-15,18H,5-9,13,16-17H2,1-4H3;1H/q+1;/p-1.
What are the key properties of benzyl-methyl-octyl-propan-2-ylazanium chloride?
benzyl-methyl-octyl-propan-2-ylazanium chloride has a molecular weight of 311.94 g/mol, XLogP of 2.41, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-methyl-octyl-propan-2-ylazanium chloride is sourced from PubChem (CID 162516687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).