3-[[2-(2-hydroxypropan-2-yl)octadec-9-enylamino]methyl]-2-methylnonadec-10-en-2-ol

C42H83NO2 — CID 54353200

IUPAC3-[[2-(2-hydroxypropan-2-yl)octadec-9-enylamino]methyl]-2-methylnonadec-10-en-2-ol
SMILESCCCCCCCCC=CCCCCCCC(CNCC(CCCCCCC=CCCCCCCCC)C(C)(C)O)C(C)(C)O
InChIInChI=1S/C42H83NO2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(41(3,4)44)37-43-38-40(42(5,6)45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24,39-40,43-45H,7-20,25-38H2,1-6H3
InChIKeyUHFPKILOPMVAAL-UHFFFAOYSA-N
MW634.13 g/mol
LogP12.65
Rot. Bonds34

About 3-[[2-(2-hydroxypropan-2-yl)octadec-9-enylamino]methyl]-2-methylnonadec-10-en-2-ol

3-[[2-(2-hydroxypropan-2-yl)octadec-9-enylamino]methyl]-2-methylnonadec-10-en-2-ol (PubChem CID 54353200) has the molecular formula C42H83NO2 and a molecular weight of 634.13 g/mol. Its IUPAC name is 3-[[2-(2-hydroxypropan-2-yl)octadec-9-enylamino]methyl]-2-methylnonadec-10-en-2-ol.

Molecular Properties

Compound Name3-[[2-(2-hydroxypropan-2-yl)octadec-9-enylamino]methyl]-2-methylnonadec-10-en-2-ol
PubChem CID54353200
Molecular FormulaC42H83NO2
Molecular Weight634.13 g/mol
Exact Mass633.64
IUPAC Name3-[[2-(2-hydroxypropan-2-yl)octadec-9-enylamino]methyl]-2-methylnonadec-10-en-2-ol
SMILESCCCCCCCCC=CCCCCCCC(CNCC(CCCCCCC=CCCCCCCCC)C(C)(C)O)C(C)(C)O
InChIInChI=1S/C42H83NO2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(41(3,4)44)37-43-38-40(42(5,6)45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24,39-40,43-45H,7-20,25-38H2,1-6H3
InChIKeyUHFPKILOPMVAAL-UHFFFAOYSA-N
XLogP12.65
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.13
LogP ≤ 512.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(Hydroxymethyl)octadec-9-enylamino]methyl]octadec-9-en-1-ol
CID 54274440
3-[[8-[(1R)-6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]-1-hydroxyoctyl]amino]propyl-trimethylazanium
CID 58581946
3-[[8-[6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]-1-hydroxyoctyl]amino]propyl-trimethylazanium
CID 58823253
2-Methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-4-(2-methylpropylamino)heptan-2-ol
CID 60152628
(6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-4-(2-methylpropylamino)heptan-2-ol
CID 60152761
(Z)-3-[[[(Z)-2-(2-hydroxyethyl)octadec-9-enyl]amino]methyl]nonadec-10-en-1-ol
CID 87113579
9-[(6-Hydroxy-6-prop-2-enylnon-8-enyl)amino]-4-prop-2-enylnon-1-en-4-ol
CID 87691483
(9Z,29Z)-20-[(dimethylamino)methyl]octatriaconta-9,29-diene-19,19-diol
CID 87730739
(9Z,28Z)-18,20-diethyl-19-(methylaminomethyl)heptatriaconta-9,28-dien-19-ol
CID 88201591
(Z)-3-[[[(Z)-2-(2-hydroxypropan-2-yl)octadec-9-enyl]amino]methyl]-2-methylnonadec-10-en-2-ol
CID 88295960
(Z)-3-[[(Z)-1-hydroxy-2-methylicos-11-en-3-yl]amino]-2-methylicos-11-en-1-ol
CID 88304720
(6Z,9Z,31Z,34Z)-20-[2-(dimethylamino)ethyl]-19-methyl-21-[(9Z,12Z)-octadeca-9,12-dienyl]tetraconta-6,9,31,34-tetraene-19,21-diol
CID 88589552

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-hydroxypropan-2-yl)octadec-9-enylamino]methyl]-2-methylnonadec-10-en-2-ol?
The IUPAC name of 3-[[2-(2-hydroxypropan-2-yl)octadec-9-enylamino]methyl]-2-methylnonadec-10-en-2-ol (CID 54353200) is 3-[[2-(2-hydroxypropan-2-yl)octadec-9-enylamino]methyl]-2-methylnonadec-10-en-2-ol.
What is the SMILES notation for 3-[[2-(2-hydroxypropan-2-yl)octadec-9-enylamino]methyl]-2-methylnonadec-10-en-2-ol?
The canonical SMILES for 3-[[2-(2-hydroxypropan-2-yl)octadec-9-enylamino]methyl]-2-methylnonadec-10-en-2-ol is CCCCCCCCC=CCCCCCCC(CNCC(CCCCCCC=CCCCCCCCC)C(C)(C)O)C(C)(C)O.
What is the InChIKey of 3-[[2-(2-hydroxypropan-2-yl)octadec-9-enylamino]methyl]-2-methylnonadec-10-en-2-ol?
The InChIKey is UHFPKILOPMVAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83NO2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(41(3,4)44)37-43-38-40(42(5,6)45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24,39-40,43-45H,7-20,25-38H2,1-6H3.
What are the key properties of 3-[[2-(2-hydroxypropan-2-yl)octadec-9-enylamino]methyl]-2-methylnonadec-10-en-2-ol?
3-[[2-(2-hydroxypropan-2-yl)octadec-9-enylamino]methyl]-2-methylnonadec-10-en-2-ol has a molecular weight of 634.13 g/mol, XLogP of 12.65, 34 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-hydroxypropan-2-yl)octadec-9-enylamino]methyl]-2-methylnonadec-10-en-2-ol is sourced from PubChem (CID 54353200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).