N-(1-ethoxyethyl)-N-octadecyloctadecan-1-amine

C40H83NO — CID 19100413

IUPACN-(1-ethoxyethyl)-N-octadecyloctadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(C)OCC
InChIInChI=1S/C40H83NO/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41(40(4)42-7-3)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h40H,5-39H2,1-4H3
InChIKeyXFAOEBWXKZBPIH-UHFFFAOYSA-N
MW594.11 g/mol
LogP14.19
Rot. Bonds37

About N-(1-ethoxyethyl)-N-octadecyloctadecan-1-amine

N-(1-ethoxyethyl)-N-octadecyloctadecan-1-amine (PubChem CID 19100413) has the molecular formula C40H83NO and a molecular weight of 594.11 g/mol. Its IUPAC name is N-(1-ethoxyethyl)-N-octadecyloctadecan-1-amine.

Molecular Properties

Compound NameN-(1-ethoxyethyl)-N-octadecyloctadecan-1-amine
PubChem CID19100413
Molecular FormulaC40H83NO
Molecular Weight594.11 g/mol
Exact Mass593.65
IUPAC NameN-(1-ethoxyethyl)-N-octadecyloctadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(C)OCC
InChIInChI=1S/C40H83NO/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41(40(4)42-7-3)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h40H,5-39H2,1-4H3
InChIKeyXFAOEBWXKZBPIH-UHFFFAOYSA-N
XLogP14.19
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.11
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethoxyethyl)-N-octadecyloctadecan-1-amine?
The IUPAC name of N-(1-ethoxyethyl)-N-octadecyloctadecan-1-amine (CID 19100413) is N-(1-ethoxyethyl)-N-octadecyloctadecan-1-amine.
What is the SMILES notation for N-(1-ethoxyethyl)-N-octadecyloctadecan-1-amine?
The canonical SMILES for N-(1-ethoxyethyl)-N-octadecyloctadecan-1-amine is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(C)OCC.
What is the InChIKey of N-(1-ethoxyethyl)-N-octadecyloctadecan-1-amine?
The InChIKey is XFAOEBWXKZBPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H83NO/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41(40(4)42-7-3)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h40H,5-39H2,1-4H3.
What are the key properties of N-(1-ethoxyethyl)-N-octadecyloctadecan-1-amine?
N-(1-ethoxyethyl)-N-octadecyloctadecan-1-amine has a molecular weight of 594.11 g/mol, XLogP of 14.19, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethoxyethyl)-N-octadecyloctadecan-1-amine is sourced from PubChem (CID 19100413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).