N-hexadecyl-N-methylhexadecan-1-amine;hydrochloride

C33H70ClN — CID 71350597

IUPACN-hexadecyl-N-methylhexadecan-1-amine;hydrochloride
SMILESCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C33H69N.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34(3)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h4-33H2,1-3H3;1H
InChIKeyWDCBNBIPWJAFDZ-UHFFFAOYSA-N
MW516.38 g/mol
LogP12.30
Rot. Bonds30

About N-hexadecyl-N-methylhexadecan-1-amine;hydrochloride

N-hexadecyl-N-methylhexadecan-1-amine;hydrochloride (PubChem CID 71350597) has the molecular formula C33H70ClN and a molecular weight of 516.38 g/mol. Its IUPAC name is N-hexadecyl-N-methylhexadecan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-hexadecyl-N-methylhexadecan-1-amine;hydrochloride
PubChem CID71350597
Molecular FormulaC33H70ClN
Molecular Weight516.38 g/mol
Exact Mass515.52
IUPAC NameN-hexadecyl-N-methylhexadecan-1-amine;hydrochloride
SMILESCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C33H69N.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34(3)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h4-33H2,1-3H3;1H
InChIKeyWDCBNBIPWJAFDZ-UHFFFAOYSA-N
XLogP12.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.38
LogP ≤ 512.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 86105258
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CID 172776346
N-hexyl-N-methyldodecan-1-amine
CID 139978744
N-dodecyl-N-methyldodecan-1-amine;tetradecane
CID 118268401
N-hexadecyl-N-methylicosan-1-amine
CID 21242596
N-methyl-N-tridecyltetradecan-1-amine
CID 87351995
N-methyl-N-octylundecan-1-amine
CID 140654810
N,N'-dimethyl-N,N'-dioctyldecane-1,10-diamine
CID 19772875
N-methyl-N-nonylundecan-1-amine
CID 603442
N-methyl-N-pentacosylpentacosan-1-amine
CID 118952569
N-butyl-N-methylbutan-1-amine;N-decyl-N-methyldecan-1-amine;N-dodecyl-N-methyldodecan-1-amine;N-hexyl-N-methylhexan-1-amine;N-methyl-N-octyloctan-1-amine
CID 158494739
N-methyl-N-propyldecan-1-amine
CID 13122225

Frequently Asked Questions

What is the IUPAC name of N-hexadecyl-N-methylhexadecan-1-amine;hydrochloride?
The IUPAC name of N-hexadecyl-N-methylhexadecan-1-amine;hydrochloride (CID 71350597) is N-hexadecyl-N-methylhexadecan-1-amine;hydrochloride.
What is the SMILES notation for N-hexadecyl-N-methylhexadecan-1-amine;hydrochloride?
The canonical SMILES for N-hexadecyl-N-methylhexadecan-1-amine;hydrochloride is CCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCC.Cl.
What is the InChIKey of N-hexadecyl-N-methylhexadecan-1-amine;hydrochloride?
The InChIKey is WDCBNBIPWJAFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H69N.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34(3)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h4-33H2,1-3H3;1H.
What are the key properties of N-hexadecyl-N-methylhexadecan-1-amine;hydrochloride?
N-hexadecyl-N-methylhexadecan-1-amine;hydrochloride has a molecular weight of 516.38 g/mol, XLogP of 12.30, 30 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexadecyl-N-methylhexadecan-1-amine;hydrochloride is sourced from PubChem (CID 71350597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).