N-ethyl-N-methyl-2,3-bis[(E)-octadec-9-enoxy]propan-1-amine

C42H83NO2 — CID 21305352

IUPACN-ethyl-N-methyl-2,3-bis[(E)-octadec-9-enoxy]propan-1-amine
SMILESCCCCCCCC/C=C/CCCCCCCCOCC(CN(C)CC)OCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C42H83NO2/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-44-41-42(40-43(4)7-3)45-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h20-23,42H,5-19,24-41H2,1-4H3/b22-20+,23-21+
InChIKeyLFSPVKPRBRYNQH-DQPVQCHKSA-N
MW634.13 g/mol
LogP13.41
Rot. Bonds38

About N-ethyl-N-methyl-2,3-bis[(E)-octadec-9-enoxy]propan-1-amine

N-ethyl-N-methyl-2,3-bis[(E)-octadec-9-enoxy]propan-1-amine (PubChem CID 21305352) has the molecular formula C42H83NO2 and a molecular weight of 634.13 g/mol. Its IUPAC name is N-ethyl-N-methyl-2,3-bis[(E)-octadec-9-enoxy]propan-1-amine.

Molecular Properties

Compound NameN-ethyl-N-methyl-2,3-bis[(E)-octadec-9-enoxy]propan-1-amine
PubChem CID21305352
Molecular FormulaC42H83NO2
Molecular Weight634.13 g/mol
Exact Mass633.64
IUPAC NameN-ethyl-N-methyl-2,3-bis[(E)-octadec-9-enoxy]propan-1-amine
SMILESCCCCCCCC/C=C/CCCCCCCCOCC(CN(C)CC)OCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C42H83NO2/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-44-41-42(40-43(4)7-3)45-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h20-23,42H,5-19,24-41H2,1-4H3/b22-20+,23-21+
InChIKeyLFSPVKPRBRYNQH-DQPVQCHKSA-N
XLogP13.41
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.13
LogP ≤ 513.41
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-ethyl-N-methyl-2,3-bis[(E)-octadec-9-enoxy]propan-1-amine?
The IUPAC name of N-ethyl-N-methyl-2,3-bis[(E)-octadec-9-enoxy]propan-1-amine (CID 21305352) is N-ethyl-N-methyl-2,3-bis[(E)-octadec-9-enoxy]propan-1-amine.
What is the SMILES notation for N-ethyl-N-methyl-2,3-bis[(E)-octadec-9-enoxy]propan-1-amine?
The canonical SMILES for N-ethyl-N-methyl-2,3-bis[(E)-octadec-9-enoxy]propan-1-amine is CCCCCCCC/C=C/CCCCCCCCOCC(CN(C)CC)OCCCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of N-ethyl-N-methyl-2,3-bis[(E)-octadec-9-enoxy]propan-1-amine?
The InChIKey is LFSPVKPRBRYNQH-DQPVQCHKSA-N. The full InChI is InChI=1S/C42H83NO2/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-44-41-42(40-43(4)7-3)45-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h20-23,42H,5-19,24-41H2,1-4H3/b22-20+,23-21+.
What are the key properties of N-ethyl-N-methyl-2,3-bis[(E)-octadec-9-enoxy]propan-1-amine?
N-ethyl-N-methyl-2,3-bis[(E)-octadec-9-enoxy]propan-1-amine has a molecular weight of 634.13 g/mol, XLogP of 13.41, 38 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-2,3-bis[(E)-octadec-9-enoxy]propan-1-amine is sourced from PubChem (CID 21305352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).