trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium

C19H40NO2+ — CID 59149018

IUPACtrimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium
SMILESCCCCCCCCCCCC(C)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C19H40NO2/c1-6-7-8-9-10-11-12-13-14-15-18(2)19(21)22-17-16-20(3,4)5/h18H,6-17H2,1-5H3/q+1
InChIKeyRJUOFUBECYSSNI-UHFFFAOYSA-N
MW314.53 g/mol
LogP4.79
Rot. Bonds14

About trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium

trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium (PubChem CID 59149018) has the molecular formula C19H40NO2+ and a molecular weight of 314.53 g/mol. Its IUPAC name is trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium
PubChem CID59149018
Molecular FormulaC19H40NO2+
Molecular Weight314.53 g/mol
Exact Mass314.31
IUPAC Nametrimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium
SMILESCCCCCCCCCCCC(C)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C19H40NO2/c1-6-7-8-9-10-11-12-13-14-15-18(2)19(21)22-17-16-20(3,4)5/h18H,6-17H2,1-5H3/q+1
InChIKeyRJUOFUBECYSSNI-UHFFFAOYSA-N
XLogP4.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.53
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
butyl 2-methyloctanoate
CID 54180722
dodecyl 2-methylhexanoate
CID 20682052
decyl 2-methylhexanoate
CID 86220664
dioctyl 2-methylnonadecanedioate
CID 87117577
diheptyl 2-methyltridecanedioate
CID 87116309
5-methylhexyl 2-methylheptanoate
CID 18757740
dibutyl 2-methyldodecanedioate
CID 87116818
[3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate
CID 23526474
propyl 2-methylhexanoate
CID 15464658
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium?
The IUPAC name of trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium (CID 59149018) is trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium.
What is the SMILES notation for trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium?
The canonical SMILES for trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium is CCCCCCCCCCCC(C)C(=O)OCC[N+](C)(C)C.
What is the InChIKey of trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium?
The InChIKey is RJUOFUBECYSSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40NO2/c1-6-7-8-9-10-11-12-13-14-15-18(2)19(21)22-17-16-20(3,4)5/h18H,6-17H2,1-5H3/q+1.
What are the key properties of trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium?
trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium has a molecular weight of 314.53 g/mol, XLogP of 4.79, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium is sourced from PubChem (CID 59149018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).