N,N-diethyl-2,3-bis[(Z)-hexadec-9-enoxy]propan-1-amine

C39H77NO2 — CID 53497374

IUPACN,N-diethyl-2,3-bis[(Z)-hexadec-9-enoxy]propan-1-amine
SMILESCCCCCC/C=C\CCCCCCCCOCC(CN(CC)CC)OCCCCCCCC/C=C\CCCCCC
InChIInChI=1S/C39H77NO2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-38-39(37-40(7-3)8-4)42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h17-20,39H,5-16,21-38H2,1-4H3/b19-17-,20-18-
InChIKeyLJXHNSOZTMOZFS-CLFAGFIQSA-N
MW592.05 g/mol
LogP12.24
Rot. Bonds35

About N,N-diethyl-2,3-bis[(Z)-hexadec-9-enoxy]propan-1-amine

N,N-diethyl-2,3-bis[(Z)-hexadec-9-enoxy]propan-1-amine (PubChem CID 53497374) has the molecular formula C39H77NO2 and a molecular weight of 592.05 g/mol. Its IUPAC name is N,N-diethyl-2,3-bis[(Z)-hexadec-9-enoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-diethyl-2,3-bis[(Z)-hexadec-9-enoxy]propan-1-amine
PubChem CID53497374
Molecular FormulaC39H77NO2
Molecular Weight592.05 g/mol
Exact Mass591.60
IUPAC NameN,N-diethyl-2,3-bis[(Z)-hexadec-9-enoxy]propan-1-amine
SMILESCCCCCC/C=C\CCCCCCCCOCC(CN(CC)CC)OCCCCCCCC/C=C\CCCCCC
InChIInChI=1S/C39H77NO2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-38-39(37-40(7-3)8-4)42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h17-20,39H,5-16,21-38H2,1-4H3/b19-17-,20-18-
InChIKeyLJXHNSOZTMOZFS-CLFAGFIQSA-N
XLogP12.24
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.05
LogP ≤ 512.24
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2,3-bis[(Z)-hexadec-9-enoxy]propan-1-amine?
The IUPAC name of N,N-diethyl-2,3-bis[(Z)-hexadec-9-enoxy]propan-1-amine (CID 53497374) is N,N-diethyl-2,3-bis[(Z)-hexadec-9-enoxy]propan-1-amine.
What is the SMILES notation for N,N-diethyl-2,3-bis[(Z)-hexadec-9-enoxy]propan-1-amine?
The canonical SMILES for N,N-diethyl-2,3-bis[(Z)-hexadec-9-enoxy]propan-1-amine is CCCCCC/C=C\CCCCCCCCOCC(CN(CC)CC)OCCCCCCCC/C=C\CCCCCC.
What is the InChIKey of N,N-diethyl-2,3-bis[(Z)-hexadec-9-enoxy]propan-1-amine?
The InChIKey is LJXHNSOZTMOZFS-CLFAGFIQSA-N. The full InChI is InChI=1S/C39H77NO2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-38-39(37-40(7-3)8-4)42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h17-20,39H,5-16,21-38H2,1-4H3/b19-17-,20-18-.
What are the key properties of N,N-diethyl-2,3-bis[(Z)-hexadec-9-enoxy]propan-1-amine?
N,N-diethyl-2,3-bis[(Z)-hexadec-9-enoxy]propan-1-amine has a molecular weight of 592.05 g/mol, XLogP of 12.24, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2,3-bis[(Z)-hexadec-9-enoxy]propan-1-amine is sourced from PubChem (CID 53497374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).