azanium;2-methylhexadecan-2-ol;bromide

C17H40BrNO — CID 159318325

IUPACazanium;2-methylhexadecan-2-ol;bromide
SMILESCCCCCCCCCCCCCCC(C)(C)O.[Br-].[NH4+]
InChIInChI=1S/C17H36O.BrH.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2,3)18;;/h18H,4-16H2,1-3H3;1H;1H3
InChIKeyLDKYSGYXBPQIIB-UHFFFAOYSA-N
MW354.42 g/mol
LogP3.23
Rot. Bonds13

About azanium;2-methylhexadecan-2-ol;bromide

azanium;2-methylhexadecan-2-ol;bromide (PubChem CID 159318325) has the molecular formula C17H40BrNO and a molecular weight of 354.42 g/mol. Its IUPAC name is azanium;2-methylhexadecan-2-ol;bromide.

Molecular Properties

Compound Nameazanium;2-methylhexadecan-2-ol;bromide
PubChem CID159318325
Molecular FormulaC17H40BrNO
Molecular Weight354.42 g/mol
Exact Mass353.23
IUPAC Nameazanium;2-methylhexadecan-2-ol;bromide
SMILESCCCCCCCCCCCCCCC(C)(C)O.[Br-].[NH4+]
InChIInChI=1S/C17H36O.BrH.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2,3)18;;/h18H,4-16H2,1-3H3;1H;1H3
InChIKeyLDKYSGYXBPQIIB-UHFFFAOYSA-N
XLogP3.23
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyldodecan-2-ol
CID 547702
dodecane-1,1,1-triol
CID 22412604
triacontane-1,1,1-triol
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gold;2-methylhexan-2-ol
CID 18513333
2-methylhexan-2-ol;yttrium
CID 58823506
2,5-dimethyloctadecane-2,5-diol
CID 90439837
2-methylnonan-2-ol;2,2,2-trifluoroacetic acid
CID 87138698
13-methylheptacosan-13-ol
CID 87343529
hexadecane-1,1,1-triol;hydrobromide
CID 174918449
2-methylheptadec-12-en-2-ol
CID 90988824
tritriacontane-15,15,16,16-tetrol
CID 19863089
docosane-10,10-diol
CID 20528880

Frequently Asked Questions

What is the IUPAC name of azanium;2-methylhexadecan-2-ol;bromide?
The IUPAC name of azanium;2-methylhexadecan-2-ol;bromide (CID 159318325) is azanium;2-methylhexadecan-2-ol;bromide.
What is the SMILES notation for azanium;2-methylhexadecan-2-ol;bromide?
The canonical SMILES for azanium;2-methylhexadecan-2-ol;bromide is CCCCCCCCCCCCCCC(C)(C)O.[Br-].[NH4+].
What is the InChIKey of azanium;2-methylhexadecan-2-ol;bromide?
The InChIKey is LDKYSGYXBPQIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O.BrH.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2,3)18;;/h18H,4-16H2,1-3H3;1H;1H3.
What are the key properties of azanium;2-methylhexadecan-2-ol;bromide?
azanium;2-methylhexadecan-2-ol;bromide has a molecular weight of 354.42 g/mol, XLogP of 3.23, 13 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;2-methylhexadecan-2-ol;bromide is sourced from PubChem (CID 159318325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).