hydroxymethyl-dimethyl-nonylazanium bromide

C12H28BrNO — CID 139953506

IUPAChydroxymethyl-dimethyl-nonylazanium bromide
SMILESCCCCCCCCC[N+](C)(C)CO.[Br-]
InChIInChI=1S/C12H28NO.BrH/c1-4-5-6-7-8-9-10-11-13(2,3)12-14;/h14H,4-12H2,1-3H3;1H/q+1;/p-1
InChIKeyYWTIJBGLDSRWQD-UHFFFAOYSA-M
MW282.27 g/mol
LogP-0.23
Rot. Bonds9

About hydroxymethyl-dimethyl-nonylazanium bromide

hydroxymethyl-dimethyl-nonylazanium bromide (PubChem CID 139953506) has the molecular formula C12H28BrNO and a molecular weight of 282.27 g/mol. Its IUPAC name is hydroxymethyl-dimethyl-nonylazanium bromide.

Molecular Properties

Compound Namehydroxymethyl-dimethyl-nonylazanium bromide
PubChem CID139953506
Molecular FormulaC12H28BrNO
Molecular Weight282.27 g/mol
Exact Mass281.14
IUPAC Namehydroxymethyl-dimethyl-nonylazanium bromide
SMILESCCCCCCCCC[N+](C)(C)CO.[Br-]
InChIInChI=1S/C12H28NO.BrH/c1-4-5-6-7-8-9-10-11-13(2,3)12-14;/h14H,4-12H2,1-3H3;1H/q+1;/p-1
InChIKeyYWTIJBGLDSRWQD-UHFFFAOYSA-M
XLogP-0.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 5-0.23
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

dodecyl-(hydroxymethyl)-dimethylazanium bromide
CID 139953052
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
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl-dimethyl-nonylazanium bromide?
The IUPAC name of hydroxymethyl-dimethyl-nonylazanium bromide (CID 139953506) is hydroxymethyl-dimethyl-nonylazanium bromide.
What is the SMILES notation for hydroxymethyl-dimethyl-nonylazanium bromide?
The canonical SMILES for hydroxymethyl-dimethyl-nonylazanium bromide is CCCCCCCCC[N+](C)(C)CO.[Br-].
What is the InChIKey of hydroxymethyl-dimethyl-nonylazanium bromide?
The InChIKey is YWTIJBGLDSRWQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H28NO.BrH/c1-4-5-6-7-8-9-10-11-13(2,3)12-14;/h14H,4-12H2,1-3H3;1H/q+1;/p-1.
What are the key properties of hydroxymethyl-dimethyl-nonylazanium bromide?
hydroxymethyl-dimethyl-nonylazanium bromide has a molecular weight of 282.27 g/mol, XLogP of -0.23, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl-dimethyl-nonylazanium bromide is sourced from PubChem (CID 139953506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).