N-[2-(dimethylamino)-1-(octadecanoylamino)ethyl]octadecanamide;hydrochloride

C40H82ClN3O2 — CID 173388520

IUPACN-[2-(dimethylamino)-1-(octadecanoylamino)ethyl]octadecanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CN(C)C)NC(=O)CCCCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C40H81N3O2.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(44)41-38(37-43(3)4)42-40(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h38H,5-37H2,1-4H3,(H,41,44)(H,42,45);1H
InChIKeyWGCPHIICBFRPTJ-UHFFFAOYSA-N
MW672.57 g/mol
LogP12.05
Rot. Bonds36

About N-[2-(dimethylamino)-1-(octadecanoylamino)ethyl]octadecanamide;hydrochloride

N-[2-(dimethylamino)-1-(octadecanoylamino)ethyl]octadecanamide;hydrochloride (PubChem CID 173388520) has the molecular formula C40H82ClN3O2 and a molecular weight of 672.57 g/mol. Its IUPAC name is N-[2-(dimethylamino)-1-(octadecanoylamino)ethyl]octadecanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)-1-(octadecanoylamino)ethyl]octadecanamide;hydrochloride
PubChem CID173388520
Molecular FormulaC40H82ClN3O2
Molecular Weight672.57 g/mol
Exact Mass671.61
IUPAC NameN-[2-(dimethylamino)-1-(octadecanoylamino)ethyl]octadecanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CN(C)C)NC(=O)CCCCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C40H81N3O2.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(44)41-38(37-43(3)4)42-40(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h38H,5-37H2,1-4H3,(H,41,44)(H,42,45);1H
InChIKeyWGCPHIICBFRPTJ-UHFFFAOYSA-N
XLogP12.05
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.57
LogP ≤ 512.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

N-[1-(octanoylamino)propyl]octanamide
CID 175099053
N-[1-(methylamino)propyl]docosanamide
CID 87067975
N-pentan-3-yldocosanamide
CID 123339332
N-[1-(ethylamino)butyl]dodecanamide
CID 87831104
azane;N-[1-(dimethylamino)propyl]octadecanamide
CID 175326640
N-[4-amino-1-(octadecanoylamino)butyl]octadecanamide
CID 141044961
N,N-dimethylmethanamine;trimethyl-[1-(octadecanoylamino)propyl]azanium;hydrochloride
CID 175534210
N-pentan-2-ylundecanamide
CID 173258559
8-amino-N-[1-(8-aminooctanoylamino)octyl]octanamide
CID 18787747
N-[1-[ethyl-[2-(octanoylamino)propyl]amino]propan-2-yl]octanamide
CID 102116491
23-[(dimethylamino)methyl]pentatetracontane-22,24-dione
CID 141463289
N-(1-hydroxybutyl)decanamide
CID 87762139

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-1-(octadecanoylamino)ethyl]octadecanamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)-1-(octadecanoylamino)ethyl]octadecanamide;hydrochloride (CID 173388520) is N-[2-(dimethylamino)-1-(octadecanoylamino)ethyl]octadecanamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)-1-(octadecanoylamino)ethyl]octadecanamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)-1-(octadecanoylamino)ethyl]octadecanamide;hydrochloride is CCCCCCCCCCCCCCCCCC(=O)NC(CN(C)C)NC(=O)CCCCCCCCCCCCCCCCC.Cl.
What is the InChIKey of N-[2-(dimethylamino)-1-(octadecanoylamino)ethyl]octadecanamide;hydrochloride?
The InChIKey is WGCPHIICBFRPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H81N3O2.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(44)41-38(37-43(3)4)42-40(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h38H,5-37H2,1-4H3,(H,41,44)(H,42,45);1H.
What are the key properties of N-[2-(dimethylamino)-1-(octadecanoylamino)ethyl]octadecanamide;hydrochloride?
N-[2-(dimethylamino)-1-(octadecanoylamino)ethyl]octadecanamide;hydrochloride has a molecular weight of 672.57 g/mol, XLogP of 12.05, 36 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-1-(octadecanoylamino)ethyl]octadecanamide;hydrochloride is sourced from PubChem (CID 173388520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).