1-(dioctadecylamino)propan-1-ol;hydrochloride

C39H82ClNO — CID 173142418

IUPAC1-(dioctadecylamino)propan-1-ol;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(O)CC.Cl
InChIInChI=1S/C39H81NO.ClH/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(39(41)6-3)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;/h39,41H,4-38H2,1-3H3;1H
InChIKeyFDHXVYPVMXAPEY-UHFFFAOYSA-N
MW616.54 g/mol
LogP13.96
Rot. Bonds36

About 1-(dioctadecylamino)propan-1-ol;hydrochloride

1-(dioctadecylamino)propan-1-ol;hydrochloride (PubChem CID 173142418) has the molecular formula C39H82ClNO and a molecular weight of 616.54 g/mol. Its IUPAC name is 1-(dioctadecylamino)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name1-(dioctadecylamino)propan-1-ol;hydrochloride
PubChem CID173142418
Molecular FormulaC39H82ClNO
Molecular Weight616.54 g/mol
Exact Mass615.61
IUPAC Name1-(dioctadecylamino)propan-1-ol;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(O)CC.Cl
InChIInChI=1S/C39H81NO.ClH/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(39(41)6-3)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;/h39,41H,4-38H2,1-3H3;1H
InChIKeyFDHXVYPVMXAPEY-UHFFFAOYSA-N
XLogP13.96
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.54
LogP ≤ 513.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[di(nonadecyl)amino]propan-1-ol
CID 87359207
1-[decyl(methyl)amino]propan-1-ol;hydrochloride
CID 175358956
1-(dibutylamino)butan-1-ol
CID 19802147
1-[methyl(pentyl)amino]propan-1-ol
CID 87216398
N-dodecyl-N-propan-2-yltetradecan-1-amine
CID 87516029
1-N,1-N,1-N',1-N'-tetrakis-decyldecane-1,1-diamine
CID 152588936
1-[butyl-[3-[dimethoxy(methyl)silyl]propyl]amino]propan-1-ol
CID 174604281
N-octyl-N-(1-phosphanylethyl)octan-1-amine
CID 21437049
1-[2-hydroxypropyl(octadecyl)amino]propan-2-ol;hydrochloride
CID 175112776
N,N-dioctadecyloctadecan-1-amine;hydrochloride
CID 45050162
lithium 2-(dihexadecylamino)butanoate
CID 101313925
sodium 2-[di(nonyl)amino]butanoate
CID 101313824

Frequently Asked Questions

What is the IUPAC name of 1-(dioctadecylamino)propan-1-ol;hydrochloride?
The IUPAC name of 1-(dioctadecylamino)propan-1-ol;hydrochloride (CID 173142418) is 1-(dioctadecylamino)propan-1-ol;hydrochloride.
What is the SMILES notation for 1-(dioctadecylamino)propan-1-ol;hydrochloride?
The canonical SMILES for 1-(dioctadecylamino)propan-1-ol;hydrochloride is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(O)CC.Cl.
What is the InChIKey of 1-(dioctadecylamino)propan-1-ol;hydrochloride?
The InChIKey is FDHXVYPVMXAPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H81NO.ClH/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(39(41)6-3)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;/h39,41H,4-38H2,1-3H3;1H.
What are the key properties of 1-(dioctadecylamino)propan-1-ol;hydrochloride?
1-(dioctadecylamino)propan-1-ol;hydrochloride has a molecular weight of 616.54 g/mol, XLogP of 13.96, 36 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dioctadecylamino)propan-1-ol;hydrochloride is sourced from PubChem (CID 173142418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).