N,N-dioctadecyloctadecan-1-amine;hydrochloride

C54H112ClN — CID 45050162

IUPACN,N-dioctadecyloctadecan-1-amine;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C54H111N.ClH/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55(53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;/h4-54H2,1-3H3;1H
InChIKeyIIYRUBNKTCUCHU-UHFFFAOYSA-N
MW810.95 g/mol
LogP20.49
Rot. Bonds51

About N,N-dioctadecyloctadecan-1-amine;hydrochloride

N,N-dioctadecyloctadecan-1-amine;hydrochloride (PubChem CID 45050162) has the molecular formula C54H112ClN and a molecular weight of 810.95 g/mol. Its IUPAC name is N,N-dioctadecyloctadecan-1-amine;hydrochloride.

Molecular Properties

Compound NameN,N-dioctadecyloctadecan-1-amine;hydrochloride
PubChem CID45050162
Molecular FormulaC54H112ClN
Molecular Weight810.95 g/mol
Exact Mass809.85
IUPAC NameN,N-dioctadecyloctadecan-1-amine;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C54H111N.ClH/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55(53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;/h4-54H2,1-3H3;1H
InChIKeyIIYRUBNKTCUCHU-UHFFFAOYSA-N
XLogP20.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds51
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.95
LogP ≤ 520.49
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

N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898
N,N-dioctyloctan-1-amine
CID 14227
N,N-dihexyloctan-1-amine
CID 21418080
N-docosyl-N-icosyldocosan-1-amine
CID 23464225
N,N-dipentylhexadecan-1-amine
CID 139723811
N,N,N',N'-tetra(undecyl)pentane-1,5-diamine
CID 152635971
N-pentadecyl-N-pentylpentadecan-1-amine
CID 139722928
N-heptadecyl-N-heptylheptadecan-1-amine
CID 139722683
N,N-didecyltridecan-1-amine
CID 139723202
N,N-dipentyltridecan-1-amine
CID 139723521
N,N'-didodecyl-N,N'-dioctylhexane-1,6-diamine
CID 154294870

Frequently Asked Questions

What is the IUPAC name of N,N-dioctadecyloctadecan-1-amine;hydrochloride?
The IUPAC name of N,N-dioctadecyloctadecan-1-amine;hydrochloride (CID 45050162) is N,N-dioctadecyloctadecan-1-amine;hydrochloride.
What is the SMILES notation for N,N-dioctadecyloctadecan-1-amine;hydrochloride?
The canonical SMILES for N,N-dioctadecyloctadecan-1-amine;hydrochloride is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.Cl.
What is the InChIKey of N,N-dioctadecyloctadecan-1-amine;hydrochloride?
The InChIKey is IIYRUBNKTCUCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H111N.ClH/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55(53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;/h4-54H2,1-3H3;1H.
What are the key properties of N,N-dioctadecyloctadecan-1-amine;hydrochloride?
N,N-dioctadecyloctadecan-1-amine;hydrochloride has a molecular weight of 810.95 g/mol, XLogP of 20.49, 51 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dioctadecyloctadecan-1-amine;hydrochloride is sourced from PubChem (CID 45050162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).