dimethyl-(2-octyldecanoyloxymethyl)-propylazanium

C24H50NO2+ — CID 161498040

IUPACdimethyl-(2-octyldecanoyloxymethyl)-propylazanium
SMILESCCCCCCCCC(CCCCCCCC)C(=O)OC[N+](C)(C)CCC
InChIInChI=1S/C24H50NO2/c1-6-9-11-13-15-17-19-23(20-18-16-14-12-10-7-2)24(26)27-22-25(4,5)21-8-3/h23H,6-22H2,1-5H3/q+1
InChIKeyNERTZXMCDPSBLC-UHFFFAOYSA-N
MW384.67 g/mol
LogP7.09
Rot. Bonds19

About dimethyl-(2-octyldecanoyloxymethyl)-propylazanium

dimethyl-(2-octyldecanoyloxymethyl)-propylazanium (PubChem CID 161498040) has the molecular formula C24H50NO2+ and a molecular weight of 384.67 g/mol. Its IUPAC name is dimethyl-(2-octyldecanoyloxymethyl)-propylazanium.

Molecular Properties

Compound Namedimethyl-(2-octyldecanoyloxymethyl)-propylazanium
PubChem CID161498040
Molecular FormulaC24H50NO2+
Molecular Weight384.67 g/mol
Exact Mass384.38
IUPAC Namedimethyl-(2-octyldecanoyloxymethyl)-propylazanium
SMILESCCCCCCCCC(CCCCCCCC)C(=O)OC[N+](C)(C)CCC
InChIInChI=1S/C24H50NO2/c1-6-9-11-13-15-17-19-23(20-18-16-14-12-10-7-2)24(26)27-22-25(4,5)21-8-3/h23H,6-22H2,1-5H3/q+1
InChIKeyNERTZXMCDPSBLC-UHFFFAOYSA-N
XLogP7.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.67
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
[2-hydroxy-3-(2-octyldodecanoyloxy)propyl]-trimethylazanium
CID 11059639
hexadecyl 2-hexylicosanoate
CID 87088758
2-hydroxytetradecyl-dimethyl-propylazanium
CID 157339013
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
tridecyl 2-hexadecylicosanoate
CID 159510432
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
decyl 2-hexyltetradecanoate
CID 57466026
butyl 2-butyldocosanoate
CID 175080024

Frequently Asked Questions

What is the IUPAC name of dimethyl-(2-octyldecanoyloxymethyl)-propylazanium?
The IUPAC name of dimethyl-(2-octyldecanoyloxymethyl)-propylazanium (CID 161498040) is dimethyl-(2-octyldecanoyloxymethyl)-propylazanium.
What is the SMILES notation for dimethyl-(2-octyldecanoyloxymethyl)-propylazanium?
The canonical SMILES for dimethyl-(2-octyldecanoyloxymethyl)-propylazanium is CCCCCCCCC(CCCCCCCC)C(=O)OC[N+](C)(C)CCC.
What is the InChIKey of dimethyl-(2-octyldecanoyloxymethyl)-propylazanium?
The InChIKey is NERTZXMCDPSBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50NO2/c1-6-9-11-13-15-17-19-23(20-18-16-14-12-10-7-2)24(26)27-22-25(4,5)21-8-3/h23H,6-22H2,1-5H3/q+1.
What are the key properties of dimethyl-(2-octyldecanoyloxymethyl)-propylazanium?
dimethyl-(2-octyldecanoyloxymethyl)-propylazanium has a molecular weight of 384.67 g/mol, XLogP of 7.09, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(2-octyldecanoyloxymethyl)-propylazanium is sourced from PubChem (CID 161498040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).