2-[dimethyl-[3-(octylamino)propyl]azaniumyl]-2-methylpropanoate

C17H36N2O2 — CID 21252749

IUPAC2-[dimethyl-[3-(octylamino)propyl]azaniumyl]-2-methylpropanoate
SMILESCCCCCCCCNCCC[N+](C)(C)C(C)(C)C(=O)[O-]
InChIInChI=1S/C17H36N2O2/c1-6-7-8-9-10-11-13-18-14-12-15-19(4,5)17(2,3)16(20)21/h18H,6-15H2,1-5H3
InChIKeyAXXDKSMIYDRNLH-UHFFFAOYSA-N
MW300.49 g/mol
LogP1.93
Rot. Bonds13

About 2-[dimethyl-[3-(octylamino)propyl]azaniumyl]-2-methylpropanoate

2-[dimethyl-[3-(octylamino)propyl]azaniumyl]-2-methylpropanoate (PubChem CID 21252749) has the molecular formula C17H36N2O2 and a molecular weight of 300.49 g/mol. Its IUPAC name is 2-[dimethyl-[3-(octylamino)propyl]azaniumyl]-2-methylpropanoate.

Molecular Properties

Compound Name2-[dimethyl-[3-(octylamino)propyl]azaniumyl]-2-methylpropanoate
PubChem CID21252749
Molecular FormulaC17H36N2O2
Molecular Weight300.49 g/mol
Exact Mass300.28
IUPAC Name2-[dimethyl-[3-(octylamino)propyl]azaniumyl]-2-methylpropanoate
SMILESCCCCCCCCNCCC[N+](C)(C)C(C)(C)C(=O)[O-]
InChIInChI=1S/C17H36N2O2/c1-6-7-8-9-10-11-13-18-14-12-15-19(4,5)17(2,3)16(20)21/h18H,6-15H2,1-5H3
InChIKeyAXXDKSMIYDRNLH-UHFFFAOYSA-N
XLogP1.93
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 51.93
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

2-[icosyl(dimethyl)azaniumyl]-2-methylpropanoate
CID 122612391
2-carboxypropan-2-yl-dimethyl-[4-(pentylamino)butyl]azanium
CID 87661288
dimethyl-[3-(octadecylamino)propyl]-tetradecylazanium
CID 141224619
3-(hexadecylamino)propyl-dimethyl-tetradecylazanium
CID 175110689
dodecyl-[3-[3-[dodecyl(dimethyl)azaniumyl]propylamino]propyl]-dimethylazanium
CID 102401794
carbonic acid;N-hexylhexan-1-amine
CID 174995198
2,2-dimethyl-N-[2-(octylamino)ethyl]propanamide
CID 157310048
3-(dodecylamino)propyl-trimethylazanium chloride
CID 166791709
2-[2-(dodecanoylamino)butyl-dimethylazaniumyl]-2-methylpropanoate
CID 87131827
N-hexyltridecan-1-amine
CID 87659278
octane;N-octylnonan-1-amine
CID 145152206
N-pentylpentan-1-amine;sulfane
CID 173223078

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl-[3-(octylamino)propyl]azaniumyl]-2-methylpropanoate?
The IUPAC name of 2-[dimethyl-[3-(octylamino)propyl]azaniumyl]-2-methylpropanoate (CID 21252749) is 2-[dimethyl-[3-(octylamino)propyl]azaniumyl]-2-methylpropanoate.
What is the SMILES notation for 2-[dimethyl-[3-(octylamino)propyl]azaniumyl]-2-methylpropanoate?
The canonical SMILES for 2-[dimethyl-[3-(octylamino)propyl]azaniumyl]-2-methylpropanoate is CCCCCCCCNCCC[N+](C)(C)C(C)(C)C(=O)[O-].
What is the InChIKey of 2-[dimethyl-[3-(octylamino)propyl]azaniumyl]-2-methylpropanoate?
The InChIKey is AXXDKSMIYDRNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2O2/c1-6-7-8-9-10-11-13-18-14-12-15-19(4,5)17(2,3)16(20)21/h18H,6-15H2,1-5H3.
What are the key properties of 2-[dimethyl-[3-(octylamino)propyl]azaniumyl]-2-methylpropanoate?
2-[dimethyl-[3-(octylamino)propyl]azaniumyl]-2-methylpropanoate has a molecular weight of 300.49 g/mol, XLogP of 1.93, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-[3-(octylamino)propyl]azaniumyl]-2-methylpropanoate is sourced from PubChem (CID 21252749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).