ethyl-methyl-tetradecylazanium;octadecanoate

C35H73NO2 — CID 134501498

IUPACethyl-methyl-tetradecylazanium;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC[NH+](C)CC
InChIInChI=1S/C18H36O2.C17H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(3)5-2/h2-17H2,1H3,(H,19,20);4-17H2,1-3H3
InChIKeyNXVZYWCEIXZNQV-UHFFFAOYSA-N
MW539.97 g/mol
LogP9.22
Rot. Bonds30

About ethyl-methyl-tetradecylazanium;octadecanoate

ethyl-methyl-tetradecylazanium;octadecanoate (PubChem CID 134501498) has the molecular formula C35H73NO2 and a molecular weight of 539.97 g/mol. Its IUPAC name is ethyl-methyl-tetradecylazanium;octadecanoate.

Molecular Properties

Compound Nameethyl-methyl-tetradecylazanium;octadecanoate
PubChem CID134501498
Molecular FormulaC35H73NO2
Molecular Weight539.97 g/mol
Exact Mass539.56
IUPAC Nameethyl-methyl-tetradecylazanium;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC[NH+](C)CC
InChIInChI=1S/C18H36O2.C17H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(3)5-2/h2-17H2,1H3,(H,19,20);4-17H2,1-3H3
InChIKeyNXVZYWCEIXZNQV-UHFFFAOYSA-N
XLogP9.22
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.97
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[butyl(methyl)azaniumyl]pentanoate
CID 28972345
dimethyl(octadecyl)azanium;hexadecanoate
CID 21223193
decyl(dimethyl)azanium;hexanoate
CID 87523798
diethyl(methyl)azanium;pentanoate
CID 87523267
didecyl(methyl)azanium acetate
CID 122696251
bis(octadecanoate);platinum(2+)
CID 87233709
CID 23623890
CID 23623890
octadecanoate
CID 3033836
calcium;hexadecanoate;octadecanoate
CID 22065418
bis(undecanoate);zirconium(2+)
CID 18995554
dimagnesium;octadecanoate
CID 19105820
magnesium;docosanoate;octadecanoate
CID 158868243

Frequently Asked Questions

What is the IUPAC name of ethyl-methyl-tetradecylazanium;octadecanoate?
The IUPAC name of ethyl-methyl-tetradecylazanium;octadecanoate (CID 134501498) is ethyl-methyl-tetradecylazanium;octadecanoate.
What is the SMILES notation for ethyl-methyl-tetradecylazanium;octadecanoate?
The canonical SMILES for ethyl-methyl-tetradecylazanium;octadecanoate is CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC[NH+](C)CC.
What is the InChIKey of ethyl-methyl-tetradecylazanium;octadecanoate?
The InChIKey is NXVZYWCEIXZNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C17H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(3)5-2/h2-17H2,1H3,(H,19,20);4-17H2,1-3H3.
What are the key properties of ethyl-methyl-tetradecylazanium;octadecanoate?
ethyl-methyl-tetradecylazanium;octadecanoate has a molecular weight of 539.97 g/mol, XLogP of 9.22, 30 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-methyl-tetradecylazanium;octadecanoate is sourced from PubChem (CID 134501498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).