N-(12,12-dimethyltridecyl)hexadecan-1-amine;hydrobromide

C31H66BrN — CID 174728206

IUPACN-(12,12-dimethyltridecyl)hexadecan-1-amine;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCNCCCCCCCCCCCC(C)(C)C
InChIInChI=1S/C31H65N.BrH/c1-5-6-7-8-9-10-11-12-13-14-17-20-23-26-29-32-30-27-24-21-18-15-16-19-22-25-28-31(2,3)4;/h32H,5-30H2,1-4H3;1H
InChIKeyCJCMINQFPUKLHL-UHFFFAOYSA-N
MW532.78 g/mol
LogP11.58
Rot. Bonds26

About N-(12,12-dimethyltridecyl)hexadecan-1-amine;hydrobromide

N-(12,12-dimethyltridecyl)hexadecan-1-amine;hydrobromide (PubChem CID 174728206) has the molecular formula C31H66BrN and a molecular weight of 532.78 g/mol. Its IUPAC name is N-(12,12-dimethyltridecyl)hexadecan-1-amine;hydrobromide.

Molecular Properties

Compound NameN-(12,12-dimethyltridecyl)hexadecan-1-amine;hydrobromide
PubChem CID174728206
Molecular FormulaC31H66BrN
Molecular Weight532.78 g/mol
Exact Mass531.44
IUPAC NameN-(12,12-dimethyltridecyl)hexadecan-1-amine;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCNCCCCCCCCCCCC(C)(C)C
InChIInChI=1S/C31H65N.BrH/c1-5-6-7-8-9-10-11-12-13-14-17-20-23-26-29-32-30-27-24-21-18-15-16-19-22-25-28-31(2,3)4;/h32H,5-30H2,1-4H3;1H
InChIKeyCJCMINQFPUKLHL-UHFFFAOYSA-N
XLogP11.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.78
LogP ≤ 511.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

18,18-dimethyl-N-octadecylnonadecan-1-amine
CID 154404952
N-hexadecyl-18,18-dimethylnonadecan-1-amine;hydrochloride
CID 173196630
2,2-dimethylundecane;hydrobromide
CID 172814192
azane;2,2-dimethylundecane
CID 172735807
N,N'-diheptylhexane-1,6-diamine
CID 3028571
N-hexyltridecan-1-amine
CID 87659278
octane;N-octylnonan-1-amine
CID 145152206
N-undecyltetradecan-1-amine
CID 166059375
N,N'-diheptyldecane-1,10-diamine
CID 3028161
2,2-dimethylnonane;fluoromethane
CID 158057771
N-docosyldocosan-1-amine;hydrochloride
CID 173181498
N-butyltetradecan-1-amine
CID 3548872

Frequently Asked Questions

What is the IUPAC name of N-(12,12-dimethyltridecyl)hexadecan-1-amine;hydrobromide?
The IUPAC name of N-(12,12-dimethyltridecyl)hexadecan-1-amine;hydrobromide (CID 174728206) is N-(12,12-dimethyltridecyl)hexadecan-1-amine;hydrobromide.
What is the SMILES notation for N-(12,12-dimethyltridecyl)hexadecan-1-amine;hydrobromide?
The canonical SMILES for N-(12,12-dimethyltridecyl)hexadecan-1-amine;hydrobromide is Br.CCCCCCCCCCCCCCCCNCCCCCCCCCCCC(C)(C)C.
What is the InChIKey of N-(12,12-dimethyltridecyl)hexadecan-1-amine;hydrobromide?
The InChIKey is CJCMINQFPUKLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H65N.BrH/c1-5-6-7-8-9-10-11-12-13-14-17-20-23-26-29-32-30-27-24-21-18-15-16-19-22-25-28-31(2,3)4;/h32H,5-30H2,1-4H3;1H.
What are the key properties of N-(12,12-dimethyltridecyl)hexadecan-1-amine;hydrobromide?
N-(12,12-dimethyltridecyl)hexadecan-1-amine;hydrobromide has a molecular weight of 532.78 g/mol, XLogP of 11.58, 26 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(12,12-dimethyltridecyl)hexadecan-1-amine;hydrobromide is sourced from PubChem (CID 174728206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).