methyl-octyl-propan-2-ylazanium chloride

C12H28ClN — CID 134501319

IUPACmethyl-octyl-propan-2-ylazanium chloride
SMILESCCCCCCCC[NH+](C)C(C)C.[Cl-]
InChIInChI=1S/C12H27N.ClH/c1-5-6-7-8-9-10-11-13(4)12(2)3;/h12H,5-11H2,1-4H3;1H
InChIKeyOQVHEQWAOPGKPW-UHFFFAOYSA-N
MW221.82 g/mol
LogP-0.73
Rot. Bonds8

About methyl-octyl-propan-2-ylazanium chloride

methyl-octyl-propan-2-ylazanium chloride (PubChem CID 134501319) has the molecular formula C12H28ClN and a molecular weight of 221.82 g/mol. Its IUPAC name is methyl-octyl-propan-2-ylazanium chloride.

Molecular Properties

Compound Namemethyl-octyl-propan-2-ylazanium chloride
PubChem CID134501319
Molecular FormulaC12H28ClN
Molecular Weight221.82 g/mol
Exact Mass221.19
IUPAC Namemethyl-octyl-propan-2-ylazanium chloride
SMILESCCCCCCCC[NH+](C)C(C)C.[Cl-]
InChIInChI=1S/C12H27N.ClH/c1-5-6-7-8-9-10-11-13(4)12(2)3;/h12H,5-11H2,1-4H3;1H
InChIKeyOQVHEQWAOPGKPW-UHFFFAOYSA-N
XLogP-0.73
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.82
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl-methyl-propan-2-ylazanium chloride
CID 134500872
methyl-pentadecyl-propan-2-ylazanium;octadecanoate
CID 134501326
ethyl-pentadecyl-propan-2-ylazanium chloride
CID 134501182
ethyl-icosyl-propan-2-ylazanium chloride
CID 134501267
docosyl-methyl-tetradecylazanium chloride
CID 141288943
ethyl-hexacosyl-methylazanium chloride
CID 87596133
dodecyl(dimethyl)azanium fluoride
CID 160570915
dimethyl(tridecyl)azanium bromide
CID 87747637
methyl-octyl-pentylazanium bromide
CID 139956021
butyl-hexyl-pentylazanium chloride
CID 139955344
undecane chloride
CID 19736895
heptyl-hexyl-methylazanium bromide
CID 139955900

Frequently Asked Questions

What is the IUPAC name of methyl-octyl-propan-2-ylazanium chloride?
The IUPAC name of methyl-octyl-propan-2-ylazanium chloride (CID 134501319) is methyl-octyl-propan-2-ylazanium chloride.
What is the SMILES notation for methyl-octyl-propan-2-ylazanium chloride?
The canonical SMILES for methyl-octyl-propan-2-ylazanium chloride is CCCCCCCC[NH+](C)C(C)C.[Cl-].
What is the InChIKey of methyl-octyl-propan-2-ylazanium chloride?
The InChIKey is OQVHEQWAOPGKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.ClH/c1-5-6-7-8-9-10-11-13(4)12(2)3;/h12H,5-11H2,1-4H3;1H.
What are the key properties of methyl-octyl-propan-2-ylazanium chloride?
methyl-octyl-propan-2-ylazanium chloride has a molecular weight of 221.82 g/mol, XLogP of -0.73, 8 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-octyl-propan-2-ylazanium chloride is sourced from PubChem (CID 134501319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).