hexadecyl(trimethyl)azanium;chloride;hydrate

C19H44ClNO — CID 87398885

IUPAChexadecyl(trimethyl)azanium;chloride;hydrate
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.O.[Cl-]
InChIInChI=1S/C19H42N.ClH.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;;/h5-19H2,1-4H3;1H;1H2/q+1;;/p-1
InChIKeyYBBUXAIUDBFMLW-UHFFFAOYSA-M
MW338.02 g/mol
LogP2.35
Rot. Bonds15

About hexadecyl(trimethyl)azanium;chloride;hydrate

hexadecyl(trimethyl)azanium;chloride;hydrate (PubChem CID 87398885) has the molecular formula C19H44ClNO and a molecular weight of 338.02 g/mol. Its IUPAC name is hexadecyl(trimethyl)azanium;chloride;hydrate.

Molecular Properties

Compound Namehexadecyl(trimethyl)azanium;chloride;hydrate
PubChem CID87398885
Molecular FormulaC19H44ClNO
Molecular Weight338.02 g/mol
Exact Mass337.31
IUPAC Namehexadecyl(trimethyl)azanium;chloride;hydrate
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.O.[Cl-]
InChIInChI=1S/C19H42N.ClH.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;;/h5-19H2,1-4H3;1H;1H2/q+1;;/p-1
InChIKeyYBBUXAIUDBFMLW-UHFFFAOYSA-M
XLogP2.35
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.02
LogP ≤ 52.35
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

dodecyl(trimethyl)azanium;trimethyl(tetradecyl)azanium;dichloride
CID 156699611
docosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride
CID 160555820
dotetracontyl(trimethyl)azanium chloride
CID 141323567
hexatetracontyl(trimethyl)azanium chloride
CID 118223387
dopentacontyl(trimethyl)azanium chloride
CID 118223354
pentakis(decyl(trimethyl)azanium);pentachloride
CID 158242115
trimethyl(octyl)azanium chloride
CID 24949
bis(trimethyl(octadecyl)azanium) dichloride
CID 139683023
azane;decyl(trimethyl)azanium;hydrate
CID 174762384
azane;trimethyl(tridecyl)azanium;chloride
CID 174706347
dodecyl(trimethyl)azanium;chloride;hydrochloride
CID 141284666
hexadecyl(trimethyl)azanium;chloride;hydrochloride
CID 141040318

Frequently Asked Questions

What is the IUPAC name of hexadecyl(trimethyl)azanium;chloride;hydrate?
The IUPAC name of hexadecyl(trimethyl)azanium;chloride;hydrate (CID 87398885) is hexadecyl(trimethyl)azanium;chloride;hydrate.
What is the SMILES notation for hexadecyl(trimethyl)azanium;chloride;hydrate?
The canonical SMILES for hexadecyl(trimethyl)azanium;chloride;hydrate is CCCCCCCCCCCCCCCC[N+](C)(C)C.O.[Cl-].
What is the InChIKey of hexadecyl(trimethyl)azanium;chloride;hydrate?
The InChIKey is YBBUXAIUDBFMLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H42N.ClH.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;;/h5-19H2,1-4H3;1H;1H2/q+1;;/p-1.
What are the key properties of hexadecyl(trimethyl)azanium;chloride;hydrate?
hexadecyl(trimethyl)azanium;chloride;hydrate has a molecular weight of 338.02 g/mol, XLogP of 2.35, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl(trimethyl)azanium;chloride;hydrate is sourced from PubChem (CID 87398885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).