2-[bis[(Z)-octadec-9-enyl]amino]ethanol

C38H75NO — CID 56842136

IUPAC2-[bis[(Z)-octadec-9-enyl]amino]ethanol
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCO)CCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C38H75NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(37-38-40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,40H,3-16,21-38H2,1-2H3/b19-17-,20-18-
InChIKeyQJWLXRCSILVSPL-CLFAGFIQSA-N
MW562.02 g/mol
LogP12.36
Rot. Bonds34

About 2-[bis[(Z)-octadec-9-enyl]amino]ethanol

2-[bis[(Z)-octadec-9-enyl]amino]ethanol (PubChem CID 56842136) has the molecular formula C38H75NO and a molecular weight of 562.02 g/mol. Its IUPAC name is 2-[bis[(Z)-octadec-9-enyl]amino]ethanol.

Molecular Properties

Compound Name2-[bis[(Z)-octadec-9-enyl]amino]ethanol
PubChem CID56842136
Molecular FormulaC38H75NO
Molecular Weight562.02 g/mol
Exact Mass561.58
IUPAC Name2-[bis[(Z)-octadec-9-enyl]amino]ethanol
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCO)CCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C38H75NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(37-38-40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,40H,3-16,21-38H2,1-2H3/b19-17-,20-18-
InChIKeyQJWLXRCSILVSPL-CLFAGFIQSA-N
XLogP12.36
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.02
LogP ≤ 512.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[(Z)-octadec-9-enyl]amino]ethanol?
The IUPAC name of 2-[bis[(Z)-octadec-9-enyl]amino]ethanol (CID 56842136) is 2-[bis[(Z)-octadec-9-enyl]amino]ethanol.
What is the SMILES notation for 2-[bis[(Z)-octadec-9-enyl]amino]ethanol?
The canonical SMILES for 2-[bis[(Z)-octadec-9-enyl]amino]ethanol is CCCCCCCC/C=C\CCCCCCCCN(CCO)CCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2-[bis[(Z)-octadec-9-enyl]amino]ethanol?
The InChIKey is QJWLXRCSILVSPL-CLFAGFIQSA-N. The full InChI is InChI=1S/C38H75NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(37-38-40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,40H,3-16,21-38H2,1-2H3/b19-17-,20-18-.
What are the key properties of 2-[bis[(Z)-octadec-9-enyl]amino]ethanol?
2-[bis[(Z)-octadec-9-enyl]amino]ethanol has a molecular weight of 562.02 g/mol, XLogP of 12.36, 34 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(Z)-octadec-9-enyl]amino]ethanol is sourced from PubChem (CID 56842136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).