N-hexadecyl-18,18-dimethylnonadecan-1-amine;hydrochloride

C37H78ClN — CID 173196630

IUPACN-hexadecyl-18,18-dimethylnonadecan-1-amine;hydrochloride
SMILESCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC(C)(C)C.Cl
InChIInChI=1S/C37H77N.ClH/c1-5-6-7-8-9-10-11-12-17-20-23-26-29-32-35-38-36-33-30-27-24-21-18-15-13-14-16-19-22-25-28-31-34-37(2,3)4;/h38H,5-36H2,1-4H3;1H
InChIKeyIMBFRHKZFZXSES-UHFFFAOYSA-N
MW572.49 g/mol
LogP13.77
Rot. Bonds32

About N-hexadecyl-18,18-dimethylnonadecan-1-amine;hydrochloride

N-hexadecyl-18,18-dimethylnonadecan-1-amine;hydrochloride (PubChem CID 173196630) has the molecular formula C37H78ClN and a molecular weight of 572.49 g/mol. Its IUPAC name is N-hexadecyl-18,18-dimethylnonadecan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-hexadecyl-18,18-dimethylnonadecan-1-amine;hydrochloride
PubChem CID173196630
Molecular FormulaC37H78ClN
Molecular Weight572.49 g/mol
Exact Mass571.58
IUPAC NameN-hexadecyl-18,18-dimethylnonadecan-1-amine;hydrochloride
SMILESCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC(C)(C)C.Cl
InChIInChI=1S/C37H77N.ClH/c1-5-6-7-8-9-10-11-12-17-20-23-26-29-32-35-38-36-33-30-27-24-21-18-15-13-14-16-19-22-25-28-31-34-37(2,3)4;/h38H,5-36H2,1-4H3;1H
InChIKeyIMBFRHKZFZXSES-UHFFFAOYSA-N
XLogP13.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.49
LogP ≤ 513.77
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-(12,12-dimethyltridecyl)hexadecan-1-amine;hydrobromide
CID 174728206
N-docosyldocosan-1-amine;hydrochloride
CID 173181498
N-hexylhexan-1-amine;hydrochloride
CID 519999
N-octylnonan-1-amine;hydrochloride
CID 90480847
azane;2,2-dimethylundecane
CID 172735807
2,2-dimethylundecane;hydrobromide
CID 172814192
N,N'-diheptylhexane-1,6-diamine
CID 3028571
N-hexyltridecan-1-amine
CID 87659278
octane;N-octylnonan-1-amine
CID 145152206
N-pentylpentan-1-amine;hydrochloride
CID 520044
N-undecyltetradecan-1-amine
CID 166059375

Frequently Asked Questions

What is the IUPAC name of N-hexadecyl-18,18-dimethylnonadecan-1-amine;hydrochloride?
The IUPAC name of N-hexadecyl-18,18-dimethylnonadecan-1-amine;hydrochloride (CID 173196630) is N-hexadecyl-18,18-dimethylnonadecan-1-amine;hydrochloride.
What is the SMILES notation for N-hexadecyl-18,18-dimethylnonadecan-1-amine;hydrochloride?
The canonical SMILES for N-hexadecyl-18,18-dimethylnonadecan-1-amine;hydrochloride is CCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC(C)(C)C.Cl.
What is the InChIKey of N-hexadecyl-18,18-dimethylnonadecan-1-amine;hydrochloride?
The InChIKey is IMBFRHKZFZXSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H77N.ClH/c1-5-6-7-8-9-10-11-12-17-20-23-26-29-32-35-38-36-33-30-27-24-21-18-15-13-14-16-19-22-25-28-31-34-37(2,3)4;/h38H,5-36H2,1-4H3;1H.
What are the key properties of N-hexadecyl-18,18-dimethylnonadecan-1-amine;hydrochloride?
N-hexadecyl-18,18-dimethylnonadecan-1-amine;hydrochloride has a molecular weight of 572.49 g/mol, XLogP of 13.77, 32 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexadecyl-18,18-dimethylnonadecan-1-amine;hydrochloride is sourced from PubChem (CID 173196630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).