ethyl-methoxy-dioctylazanium;propanoate

C22H47NO3 — CID 19091174

IUPACethyl-methoxy-dioctylazanium;propanoate
SMILESCCC(=O)[O-].CCCCCCCC[N+](CC)(CCCCCCCC)OC
InChIInChI=1S/C19H42NO.C3H6O2/c1-5-8-10-12-14-16-18-20(7-3,21-4)19-17-15-13-11-9-6-2;1-2-3(4)5/h5-19H2,1-4H3;2H2,1H3,(H,4,5)/q+1;/p-1
InChIKeyPBRLYEDEKXCVRF-UHFFFAOYSA-M
MW373.62 g/mol
LogP5.25
Rot. Bonds17

About ethyl-methoxy-dioctylazanium;propanoate

ethyl-methoxy-dioctylazanium;propanoate (PubChem CID 19091174) has the molecular formula C22H47NO3 and a molecular weight of 373.62 g/mol. Its IUPAC name is ethyl-methoxy-dioctylazanium;propanoate.

Molecular Properties

Compound Nameethyl-methoxy-dioctylazanium;propanoate
PubChem CID19091174
Molecular FormulaC22H47NO3
Molecular Weight373.62 g/mol
Exact Mass373.36
IUPAC Nameethyl-methoxy-dioctylazanium;propanoate
SMILESCCC(=O)[O-].CCCCCCCC[N+](CC)(CCCCCCCC)OC
InChIInChI=1S/C19H42NO.C3H6O2/c1-5-8-10-12-14-16-18-20(7-3,21-4)19-17-15-13-11-9-6-2;1-2-3(4)5/h5-19H2,1-4H3;2H2,1H3,(H,4,5)/q+1;/p-1
InChIKeyPBRLYEDEKXCVRF-UHFFFAOYSA-M
XLogP5.25
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.62
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propanoate;triheptyl(methyl)azanium
CID 139992270
dibutyl-methoxy-pentylazanium
CID 174501319
trimethyl(undecyl)azanium acetate
CID 174998472
dimethyl(dioctyl)azanium;methyl carbonate
CID 160720913
5-[diethyl(hexadecyl)azaniumyl]pentanoate
CID 88739288
bis(didodecyl(diethyl)azanium);hexanedioate
CID 139963461
3-[diethyl(hexadecyl)azaniumyl]propanoate
CID 18764665
bis(hexadecyl(trimethyl)azanium);carbonate
CID 15617077
bis(trimethyl(tetradecyl)azanium);carbonate
CID 118467100
2-[dodecyl(dimethyl)azaniumyl]acetate
CID 172850444
19-(tributylazaniumyl)nonadecanoate
CID 172767534
10-(tributylazaniumyl)decanoate
CID 172737661

Frequently Asked Questions

What is the IUPAC name of ethyl-methoxy-dioctylazanium;propanoate?
The IUPAC name of ethyl-methoxy-dioctylazanium;propanoate (CID 19091174) is ethyl-methoxy-dioctylazanium;propanoate.
What is the SMILES notation for ethyl-methoxy-dioctylazanium;propanoate?
The canonical SMILES for ethyl-methoxy-dioctylazanium;propanoate is CCC(=O)[O-].CCCCCCCC[N+](CC)(CCCCCCCC)OC.
What is the InChIKey of ethyl-methoxy-dioctylazanium;propanoate?
The InChIKey is PBRLYEDEKXCVRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H42NO.C3H6O2/c1-5-8-10-12-14-16-18-20(7-3,21-4)19-17-15-13-11-9-6-2;1-2-3(4)5/h5-19H2,1-4H3;2H2,1H3,(H,4,5)/q+1;/p-1.
What are the key properties of ethyl-methoxy-dioctylazanium;propanoate?
ethyl-methoxy-dioctylazanium;propanoate has a molecular weight of 373.62 g/mol, XLogP of 5.25, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-methoxy-dioctylazanium;propanoate is sourced from PubChem (CID 19091174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).