butyl-dimethyl-(1-tetradecanoyloxypropyl)azanium

C23H48NO2+ — CID 87631957

IUPACbutyl-dimethyl-(1-tetradecanoyloxypropyl)azanium
SMILESCCCCCCCCCCCCCC(=O)OC(CC)[N+](C)(C)CCCC
InChIInChI=1S/C23H48NO2/c1-6-9-11-12-13-14-15-16-17-18-19-20-23(25)26-22(8-3)24(4,5)21-10-7-2/h22H,6-21H2,1-5H3/q+1
InChIKeySORMUZROVZNNOY-UHFFFAOYSA-N
MW370.64 g/mol
LogP6.84
Rot. Bonds18

About butyl-dimethyl-(1-tetradecanoyloxypropyl)azanium

butyl-dimethyl-(1-tetradecanoyloxypropyl)azanium (PubChem CID 87631957) has the molecular formula C23H48NO2+ and a molecular weight of 370.64 g/mol. Its IUPAC name is butyl-dimethyl-(1-tetradecanoyloxypropyl)azanium.

Molecular Properties

Compound Namebutyl-dimethyl-(1-tetradecanoyloxypropyl)azanium
PubChem CID87631957
Molecular FormulaC23H48NO2+
Molecular Weight370.64 g/mol
Exact Mass370.37
IUPAC Namebutyl-dimethyl-(1-tetradecanoyloxypropyl)azanium
SMILESCCCCCCCCCCCCCC(=O)OC(CC)[N+](C)(C)CCCC
InChIInChI=1S/C23H48NO2/c1-6-9-11-12-13-14-15-16-17-18-19-20-23(25)26-22(8-3)24(4,5)21-10-7-2/h22H,6-21H2,1-5H3/q+1
InChIKeySORMUZROVZNNOY-UHFFFAOYSA-N
XLogP6.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.64
LogP ≤ 56.84
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

decyl-dimethyl-(1-tetradecanoyloxypropyl)azanium iodide
CID 87632984
dimethyl-propyl-(1-tetradecanoyloxypropyl)azanium
CID 87632538
1-hexadecanoyloxypropyl(trimethyl)azanium iodide
CID 87633326
dimethyl-(1-octadecanoyloxyethyl)-octadecylazanium
CID 87530867
1-hydroxypropyl tetradecanoate
CID 20514336
(1-decanoyloxy-2-oxopropyl) decanoate
CID 87879463
1-hydroxypropyl hexadecanoate
CID 20514368
1-hydroxypropyl icosanoate
CID 155673375
trimethyl(1-tetradecanoyloxyethyl)azanium iodide
CID 88793400
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
dihydroxymethyl nonanoate
CID 118275765
propan-2-yl undecanoate
CID 3016538

Frequently Asked Questions

What is the IUPAC name of butyl-dimethyl-(1-tetradecanoyloxypropyl)azanium?
The IUPAC name of butyl-dimethyl-(1-tetradecanoyloxypropyl)azanium (CID 87631957) is butyl-dimethyl-(1-tetradecanoyloxypropyl)azanium.
What is the SMILES notation for butyl-dimethyl-(1-tetradecanoyloxypropyl)azanium?
The canonical SMILES for butyl-dimethyl-(1-tetradecanoyloxypropyl)azanium is CCCCCCCCCCCCCC(=O)OC(CC)[N+](C)(C)CCCC.
What is the InChIKey of butyl-dimethyl-(1-tetradecanoyloxypropyl)azanium?
The InChIKey is SORMUZROVZNNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48NO2/c1-6-9-11-12-13-14-15-16-17-18-19-20-23(25)26-22(8-3)24(4,5)21-10-7-2/h22H,6-21H2,1-5H3/q+1.
What are the key properties of butyl-dimethyl-(1-tetradecanoyloxypropyl)azanium?
butyl-dimethyl-(1-tetradecanoyloxypropyl)azanium has a molecular weight of 370.64 g/mol, XLogP of 6.84, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-dimethyl-(1-tetradecanoyloxypropyl)azanium is sourced from PubChem (CID 87631957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).