diethyl-methyl-[1-(octadecanoylamino)propyl]azanium

C26H55N2O+ — CID 19831619

IUPACdiethyl-methyl-[1-(octadecanoylamino)propyl]azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CC)[N+](C)(CC)CC
InChIInChI=1S/C26H54N2O/c1-6-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(29)27-25(7-2)28(5,8-3)9-4/h25H,6-24H2,1-5H3/p+1
InChIKeyVIWHNXKBOSFBJM-UHFFFAOYSA-O
MW411.74 g/mol
LogP7.59
Rot. Bonds21

About diethyl-methyl-[1-(octadecanoylamino)propyl]azanium

diethyl-methyl-[1-(octadecanoylamino)propyl]azanium (PubChem CID 19831619) has the molecular formula C26H55N2O+ and a molecular weight of 411.74 g/mol. Its IUPAC name is diethyl-methyl-[1-(octadecanoylamino)propyl]azanium.

Molecular Properties

Compound Namediethyl-methyl-[1-(octadecanoylamino)propyl]azanium
PubChem CID19831619
Molecular FormulaC26H55N2O+
Molecular Weight411.74 g/mol
Exact Mass411.43
IUPAC Namediethyl-methyl-[1-(octadecanoylamino)propyl]azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CC)[N+](C)(CC)CC
InChIInChI=1S/C26H54N2O/c1-6-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(29)27-25(7-2)28(5,8-3)9-4/h25H,6-24H2,1-5H3/p+1
InChIKeyVIWHNXKBOSFBJM-UHFFFAOYSA-O
XLogP7.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.74
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl-dimethyl-[1-(nonanoylamino)propyl]azanium
CID 175120674
trimethyl-[1-(octadecanoylamino)propyl]azanium chloride
CID 3015842
1-(dodecanoylamino)propyl-(1-hydroxyethyl)-dimethylazanium
CID 87078241
N,N-dimethylmethanamine;trimethyl-[1-(octadecanoylamino)propyl]azanium;hydrochloride
CID 175534210
N-pentan-3-yldocosanamide
CID 123339332
1-(dodecanoylamino)propyl-trimethylazanium;methyl sulfate
CID 22989050
N-[1-(octanoylamino)propyl]octanamide
CID 175099053
N-butan-2-ylhexacosanamide
CID 163047877
N-butan-2-ylnonanamide
CID 4188803
bis[1-(dodecanoylamino)ethyl]-dimethylazanium chloride
CID 23119748
triethyl-(octadecanoylamino)azanium
CID 54543010
N-pentan-2-ylundecanamide
CID 173258559

Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-[1-(octadecanoylamino)propyl]azanium?
The IUPAC name of diethyl-methyl-[1-(octadecanoylamino)propyl]azanium (CID 19831619) is diethyl-methyl-[1-(octadecanoylamino)propyl]azanium.
What is the SMILES notation for diethyl-methyl-[1-(octadecanoylamino)propyl]azanium?
The canonical SMILES for diethyl-methyl-[1-(octadecanoylamino)propyl]azanium is CCCCCCCCCCCCCCCCCC(=O)NC(CC)[N+](C)(CC)CC.
What is the InChIKey of diethyl-methyl-[1-(octadecanoylamino)propyl]azanium?
The InChIKey is VIWHNXKBOSFBJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H54N2O/c1-6-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(29)27-25(7-2)28(5,8-3)9-4/h25H,6-24H2,1-5H3/p+1.
What are the key properties of diethyl-methyl-[1-(octadecanoylamino)propyl]azanium?
diethyl-methyl-[1-(octadecanoylamino)propyl]azanium has a molecular weight of 411.74 g/mol, XLogP of 7.59, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[1-(octadecanoylamino)propyl]azanium is sourced from PubChem (CID 19831619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).