1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol

C42H88N2O2 — CID 86567590

IUPAC1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol
SMILESCCCCCCCCCCCCCCCCCC(O)CN(CCCN(C)C)CC(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C42H88N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42(46)40-44(38-34-37-43(3)4)39-41(45)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h41-42,45-46H,5-40H2,1-4H3
InChIKeyFOQAHIVFJDNQNA-UHFFFAOYSA-N
MW653.18 g/mol
LogP12.09
Rot. Bonds39

About 1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol

1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol (PubChem CID 86567590) has the molecular formula C42H88N2O2 and a molecular weight of 653.18 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol
PubChem CID86567590
Molecular FormulaC42H88N2O2
Molecular Weight653.18 g/mol
Exact Mass652.68
IUPAC Name1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol
SMILESCCCCCCCCCCCCCCCCCC(O)CN(CCCN(C)C)CC(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C42H88N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42(46)40-44(38-34-37-43(3)4)39-41(45)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h41-42,45-46H,5-40H2,1-4H3
InChIKeyFOQAHIVFJDNQNA-UHFFFAOYSA-N
XLogP12.09
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.18
LogP ≤ 512.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
1-[2-hydroxydodecyl(3-sulfanylpropyl)amino]dodecan-2-ol
CID 162693417
1-(dibutylamino)undecan-2-ol
CID 101275149
1-[2-hydroxyoctadecyl(4-sulfanylbutyl)amino]octadecan-2-ol
CID 162693436
1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171428816
tetrakis[3-[bis(2-hydroxytetradecyl)amino]propyl]azanium
CID 88928952
1-[2-hydroxyethyl(2-hydroxyoctyl)amino]octan-2-ol
CID 101275199
(2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]dodecan-2-ol
CID 129387119
1-[2-hydroxyethyl(2-hydroxypropyl)amino]decan-2-ol
CID 155427539
4-[bis(2-hydroxyhexadecyl)amino]butanoic acid
CID 176659150
1-[2-hydroxybutyl-[3-[(2-hydroxy-3-methylheptadecyl)-methylamino]propyl]amino]octadecan-2-ol
CID 58527621
1-[3-aminopropyl-[12-[3-aminopropyl(2-hydroxyhexadecyl)amino]dodecyl]amino]hexadecan-2-ol
CID 71359787

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol?
The IUPAC name of 1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol (CID 86567590) is 1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol.
What is the SMILES notation for 1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol?
The canonical SMILES for 1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol is CCCCCCCCCCCCCCCCCC(O)CN(CCCN(C)C)CC(O)CCCCCCCCCCCCCCCC.
What is the InChIKey of 1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol?
The InChIKey is FOQAHIVFJDNQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H88N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42(46)40-44(38-34-37-43(3)4)39-41(45)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h41-42,45-46H,5-40H2,1-4H3.
What are the key properties of 1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol?
1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol has a molecular weight of 653.18 g/mol, XLogP of 12.09, 39 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol is sourced from PubChem (CID 86567590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).