2-[2-(dodecanoylamino)butyl-dimethylazaniumyl]-2-methylpropanoate

C22H44N2O3 — CID 87131827

IUPAC2-[2-(dodecanoylamino)butyl-dimethylazaniumyl]-2-methylpropanoate
SMILESCCCCCCCCCCCC(=O)NC(CC)C[N+](C)(C)C(C)(C)C(=O)[O-]
InChIInChI=1S/C22H44N2O3/c1-7-9-10-11-12-13-14-15-16-17-20(25)23-19(8-2)18-24(5,6)22(3,4)21(26)27/h19H,7-18H2,1-6H3,(H-,23,25,26,27)
InChIKeyIVLDUOXWPFGNSE-UHFFFAOYSA-N
MW384.61 g/mol
LogP3.41
Rot. Bonds16

About 2-[2-(dodecanoylamino)butyl-dimethylazaniumyl]-2-methylpropanoate

2-[2-(dodecanoylamino)butyl-dimethylazaniumyl]-2-methylpropanoate (PubChem CID 87131827) has the molecular formula C22H44N2O3 and a molecular weight of 384.61 g/mol. Its IUPAC name is 2-[2-(dodecanoylamino)butyl-dimethylazaniumyl]-2-methylpropanoate.

Molecular Properties

Compound Name2-[2-(dodecanoylamino)butyl-dimethylazaniumyl]-2-methylpropanoate
PubChem CID87131827
Molecular FormulaC22H44N2O3
Molecular Weight384.61 g/mol
Exact Mass384.34
IUPAC Name2-[2-(dodecanoylamino)butyl-dimethylazaniumyl]-2-methylpropanoate
SMILESCCCCCCCCCCCC(=O)NC(CC)C[N+](C)(C)C(C)(C)C(=O)[O-]
InChIInChI=1S/C22H44N2O3/c1-7-9-10-11-12-13-14-15-16-17-20(25)23-19(8-2)18-24(5,6)22(3,4)21(26)27/h19H,7-18H2,1-6H3,(H-,23,25,26,27)
InChIKeyIVLDUOXWPFGNSE-UHFFFAOYSA-N
XLogP3.41
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.61
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-pentan-3-yldocosanamide
CID 123339332
2-[icosyl(dimethyl)azaniumyl]-2-methylpropanoate
CID 122612391
N-[(2S)-1-hydroxybutan-2-yl]hexanamide
CID 104981701
N-(1,3-dihydroxypropan-2-yl)tridecanamide
CID 87498301
(2S)-2-(hexanoylamino)-2-hydroxyacetate
CID 135563672
trimethyl-[1-(octadecanoylamino)propyl]azanium chloride
CID 3015842
N-(1-aminopentan-3-yl)hexanamide
CID 62652516
N-(1-cyanopropyl)heptanamide
CID 115605228
N-[1-(octanoylamino)propyl]octanamide
CID 175099053
2-[dimethyl-[3-(octylamino)propyl]azaniumyl]-2-methylpropanoate
CID 21252749
diethyl-methyl-[1-(octadecanoylamino)propyl]azanium
CID 19831619
ethyl-dimethyl-[1-(nonanoylamino)propyl]azanium
CID 175120674

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dodecanoylamino)butyl-dimethylazaniumyl]-2-methylpropanoate?
The IUPAC name of 2-[2-(dodecanoylamino)butyl-dimethylazaniumyl]-2-methylpropanoate (CID 87131827) is 2-[2-(dodecanoylamino)butyl-dimethylazaniumyl]-2-methylpropanoate.
What is the SMILES notation for 2-[2-(dodecanoylamino)butyl-dimethylazaniumyl]-2-methylpropanoate?
The canonical SMILES for 2-[2-(dodecanoylamino)butyl-dimethylazaniumyl]-2-methylpropanoate is CCCCCCCCCCCC(=O)NC(CC)C[N+](C)(C)C(C)(C)C(=O)[O-].
What is the InChIKey of 2-[2-(dodecanoylamino)butyl-dimethylazaniumyl]-2-methylpropanoate?
The InChIKey is IVLDUOXWPFGNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O3/c1-7-9-10-11-12-13-14-15-16-17-20(25)23-19(8-2)18-24(5,6)22(3,4)21(26)27/h19H,7-18H2,1-6H3,(H-,23,25,26,27).
What are the key properties of 2-[2-(dodecanoylamino)butyl-dimethylazaniumyl]-2-methylpropanoate?
2-[2-(dodecanoylamino)butyl-dimethylazaniumyl]-2-methylpropanoate has a molecular weight of 384.61 g/mol, XLogP of 3.41, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dodecanoylamino)butyl-dimethylazaniumyl]-2-methylpropanoate is sourced from PubChem (CID 87131827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).