hexadecyl(trimethyl)azanium;methanol;bromide

C20H46BrNO — CID 160928079

IUPAChexadecyl(trimethyl)azanium;methanol;bromide
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.CO.[Br-]
InChIInChI=1S/C19H42N.CH4O.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-2;/h5-19H2,1-4H3;2H,1H3;1H/q+1;;/p-1
InChIKeySSXDDWBKFACEJD-UHFFFAOYSA-M
MW396.50 g/mol
LogP2.79
Rot. Bonds15

About hexadecyl(trimethyl)azanium;methanol;bromide

hexadecyl(trimethyl)azanium;methanol;bromide (PubChem CID 160928079) has the molecular formula C20H46BrNO and a molecular weight of 396.50 g/mol. Its IUPAC name is hexadecyl(trimethyl)azanium;methanol;bromide.

Molecular Properties

Compound Namehexadecyl(trimethyl)azanium;methanol;bromide
PubChem CID160928079
Molecular FormulaC20H46BrNO
Molecular Weight396.50 g/mol
Exact Mass395.28
IUPAC Namehexadecyl(trimethyl)azanium;methanol;bromide
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.CO.[Br-]
InChIInChI=1S/C19H42N.CH4O.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-2;/h5-19H2,1-4H3;2H,1H3;1H/q+1;;/p-1
InChIKeySSXDDWBKFACEJD-UHFFFAOYSA-M
XLogP2.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

phosphanium;dodecyl(trimethyl)azanium;dibromide
CID 158330672
trimethyl(pentacontyl)azanium bromide
CID 118223247
dodecyl(trimethyl)azanium;ethanol;bromide
CID 161248907
azane;trimethyl(octyl)azanium;bromide
CID 175301747
dodecyl(trimethyl)azanium;bromide;dihydrobromide
CID 173358301
bis(trimethyl(octadecyl)azanium);bromide;chloride
CID 155665439
trimethyl(pentatriacontyl)azanium
CID 118223294
trimethyl(tetradecyl)azanium
CID 14251
trimethyl(nonatetracontyl)azanium
CID 118223275
azane;trimethyl(tetradecyl)azanium;bromide;hydrochloride
CID 174902264
bis(trimethyl(octadecyl)azanium) dichloride
CID 139683023
butyl(trimethyl)azanium;trimethyl(octyl)azanium
CID 87103767

Frequently Asked Questions

What is the IUPAC name of hexadecyl(trimethyl)azanium;methanol;bromide?
The IUPAC name of hexadecyl(trimethyl)azanium;methanol;bromide (CID 160928079) is hexadecyl(trimethyl)azanium;methanol;bromide.
What is the SMILES notation for hexadecyl(trimethyl)azanium;methanol;bromide?
The canonical SMILES for hexadecyl(trimethyl)azanium;methanol;bromide is CCCCCCCCCCCCCCCC[N+](C)(C)C.CO.[Br-].
What is the InChIKey of hexadecyl(trimethyl)azanium;methanol;bromide?
The InChIKey is SSXDDWBKFACEJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H42N.CH4O.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-2;/h5-19H2,1-4H3;2H,1H3;1H/q+1;;/p-1.
What are the key properties of hexadecyl(trimethyl)azanium;methanol;bromide?
hexadecyl(trimethyl)azanium;methanol;bromide has a molecular weight of 396.50 g/mol, XLogP of 2.79, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl(trimethyl)azanium;methanol;bromide is sourced from PubChem (CID 160928079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).