dodecyl-(hydroxymethyl)-dimethylazanium bromide

C15H34BrNO — CID 139953052

IUPACdodecyl-(hydroxymethyl)-dimethylazanium bromide
SMILESCCCCCCCCCCCC[N+](C)(C)CO.[Br-]
InChIInChI=1S/C15H34NO.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-16(2,3)15-17;/h17H,4-15H2,1-3H3;1H/q+1;/p-1
InChIKeyQBIMKOVLIFXFPE-UHFFFAOYSA-M
MW324.35 g/mol
LogP0.94
Rot. Bonds12

About dodecyl-(hydroxymethyl)-dimethylazanium bromide

dodecyl-(hydroxymethyl)-dimethylazanium bromide (PubChem CID 139953052) has the molecular formula C15H34BrNO and a molecular weight of 324.35 g/mol. Its IUPAC name is dodecyl-(hydroxymethyl)-dimethylazanium bromide.

Molecular Properties

Compound Namedodecyl-(hydroxymethyl)-dimethylazanium bromide
PubChem CID139953052
Molecular FormulaC15H34BrNO
Molecular Weight324.35 g/mol
Exact Mass323.18
IUPAC Namedodecyl-(hydroxymethyl)-dimethylazanium bromide
SMILESCCCCCCCCCCCC[N+](C)(C)CO.[Br-]
InChIInChI=1S/C15H34NO.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-16(2,3)15-17;/h17H,4-15H2,1-3H3;1H/q+1;/p-1
InChIKeyQBIMKOVLIFXFPE-UHFFFAOYSA-M
XLogP0.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

hydroxymethyl-dimethyl-nonylazanium bromide
CID 139953506
docosyl-dimethyl-octylazanium bromide
CID 71367843
6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide
CID 175685910
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide
CID 154726412
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide
CID 12958279
dodecyl-(hydroxymethyl)-dimethylazanium;ethyl(methoxy)phosphane
CID 91040187
azanium;dimethyl-di(tetradecyl)azanium;dibromide
CID 172853989
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
CID 154726413
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288

Frequently Asked Questions

What is the IUPAC name of dodecyl-(hydroxymethyl)-dimethylazanium bromide?
The IUPAC name of dodecyl-(hydroxymethyl)-dimethylazanium bromide (CID 139953052) is dodecyl-(hydroxymethyl)-dimethylazanium bromide.
What is the SMILES notation for dodecyl-(hydroxymethyl)-dimethylazanium bromide?
The canonical SMILES for dodecyl-(hydroxymethyl)-dimethylazanium bromide is CCCCCCCCCCCC[N+](C)(C)CO.[Br-].
What is the InChIKey of dodecyl-(hydroxymethyl)-dimethylazanium bromide?
The InChIKey is QBIMKOVLIFXFPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H34NO.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-16(2,3)15-17;/h17H,4-15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of dodecyl-(hydroxymethyl)-dimethylazanium bromide?
dodecyl-(hydroxymethyl)-dimethylazanium bromide has a molecular weight of 324.35 g/mol, XLogP of 0.94, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-(hydroxymethyl)-dimethylazanium bromide is sourced from PubChem (CID 139953052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).