12-hydroxydodecan-3-ylazanium bromide

C12H28BrNO — CID 177225118

IUPAC12-hydroxydodecan-3-ylazanium bromide
SMILESCCC([NH3+])CCCCCCCCCO.[Br-]
InChIInChI=1S/C12H27NO.BrH/c1-2-12(13)10-8-6-4-3-5-7-9-11-14;/h12,14H,2-11,13H2,1H3;1H
InChIKeyLMEABYXRQPJHHL-UHFFFAOYSA-N
MW282.27 g/mol
LogP-0.88
Rot. Bonds10

About 12-hydroxydodecan-3-ylazanium bromide

12-hydroxydodecan-3-ylazanium bromide (PubChem CID 177225118) has the molecular formula C12H28BrNO and a molecular weight of 282.27 g/mol. Its IUPAC name is 12-hydroxydodecan-3-ylazanium bromide.

Molecular Properties

Compound Name12-hydroxydodecan-3-ylazanium bromide
PubChem CID177225118
Molecular FormulaC12H28BrNO
Molecular Weight282.27 g/mol
Exact Mass281.14
IUPAC Name12-hydroxydodecan-3-ylazanium bromide
SMILESCCC([NH3+])CCCCCCCCCO.[Br-]
InChIInChI=1S/C12H27NO.BrH/c1-2-12(13)10-8-6-4-3-5-7-9-11-14;/h12,14H,2-11,13H2,1H3;1H
InChIKeyLMEABYXRQPJHHL-UHFFFAOYSA-N
XLogP-0.88
TPSA47.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 5-0.88
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

1-hydroxytricosan-11-ylazanium iodide
CID 89439401
decan-3-ylazanium chloride
CID 88625887
10-ethyldodecan-1-ol
CID 18475243
undecane-1,9-diol
CID 56629636
(7S)-7-methylnonan-1-ol
CID 11105641
(11S)-11-methyltridecan-1-ol
CID 71389600
decane-1,8-diol
CID 160857478
(10S)-10-methyldodecan-1-ol
CID 11715372
icosane-1,18-diol
CID 87114916
octane-1,6-diol
CID 159745348
14-methylhexadecan-1-ol
CID 5283264
(3S)-3-ethyloctane-1,8-diol
CID 118889766

Frequently Asked Questions

What is the IUPAC name of 12-hydroxydodecan-3-ylazanium bromide?
The IUPAC name of 12-hydroxydodecan-3-ylazanium bromide (CID 177225118) is 12-hydroxydodecan-3-ylazanium bromide.
What is the SMILES notation for 12-hydroxydodecan-3-ylazanium bromide?
The canonical SMILES for 12-hydroxydodecan-3-ylazanium bromide is CCC([NH3+])CCCCCCCCCO.[Br-].
What is the InChIKey of 12-hydroxydodecan-3-ylazanium bromide?
The InChIKey is LMEABYXRQPJHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO.BrH/c1-2-12(13)10-8-6-4-3-5-7-9-11-14;/h12,14H,2-11,13H2,1H3;1H.
What are the key properties of 12-hydroxydodecan-3-ylazanium bromide?
12-hydroxydodecan-3-ylazanium bromide has a molecular weight of 282.27 g/mol, XLogP of -0.88, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxydodecan-3-ylazanium bromide is sourced from PubChem (CID 177225118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).