(3-methyl-1-tetradecyltriazol-1-ium-4-yl)methyl acetate

C20H38N3O2+ — CID 162624494

IUPAC(3-methyl-1-tetradecyltriazol-1-ium-4-yl)methyl acetate
SMILESCCCCCCCCCCCCCC[n+]1cc(COC(C)=O)n(C)n1
InChIInChI=1S/C20H38N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-17-20(22(3)21-23)18-25-19(2)24/h17H,4-16,18H2,1-3H3/q+1
InChIKeyTYQLPNBVYYWACQ-UHFFFAOYSA-N
MW352.54 g/mol
LogP4.47
Rot. Bonds15

About (3-methyl-1-tetradecyltriazol-1-ium-4-yl)methyl acetate

(3-methyl-1-tetradecyltriazol-1-ium-4-yl)methyl acetate (PubChem CID 162624494) has the molecular formula C20H38N3O2+ and a molecular weight of 352.54 g/mol. Its IUPAC name is (3-methyl-1-tetradecyltriazol-1-ium-4-yl)methyl acetate.

Molecular Properties

Compound Name(3-methyl-1-tetradecyltriazol-1-ium-4-yl)methyl acetate
PubChem CID162624494
Molecular FormulaC20H38N3O2+
Molecular Weight352.54 g/mol
Exact Mass352.30
IUPAC Name(3-methyl-1-tetradecyltriazol-1-ium-4-yl)methyl acetate
SMILESCCCCCCCCCCCCCC[n+]1cc(COC(C)=O)n(C)n1
InChIInChI=1S/C20H38N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-17-20(22(3)21-23)18-25-19(2)24/h17H,4-16,18H2,1-3H3/q+1
InChIKeyTYQLPNBVYYWACQ-UHFFFAOYSA-N
XLogP4.47
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.54
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-butyl-3-methyltriazol-1-ium-4-yl)propan-2-yl acetate
CID 132520040
bis(trifluoromethylsulfonyl)azanide;1-decyl-4-ethenyl-3-methyltriazol-1-ium
CID 140870297
benzyl acetate;dodecane
CID 138609592
azane;tetradecyl acetate
CID 87432458
alumane;hexyl acetate
CID 174832794
CID 162323537
CID 162323537
3-octoxypropyl acetate
CID 21272964
ethyl acetate;decakis(heptane)
CID 173339657
ethyl acetate;pentakis(heptane)
CID 173012961
dodecane;ethyl acetate
CID 173033257
[4-(acetyloxymethyl)-2,5-didodecoxyphenyl]methyl acetate
CID 142660411
ethanol;hexadecyl acetate
CID 87919670

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-tetradecyltriazol-1-ium-4-yl)methyl acetate?
The IUPAC name of (3-methyl-1-tetradecyltriazol-1-ium-4-yl)methyl acetate (CID 162624494) is (3-methyl-1-tetradecyltriazol-1-ium-4-yl)methyl acetate.
What is the SMILES notation for (3-methyl-1-tetradecyltriazol-1-ium-4-yl)methyl acetate?
The canonical SMILES for (3-methyl-1-tetradecyltriazol-1-ium-4-yl)methyl acetate is CCCCCCCCCCCCCC[n+]1cc(COC(C)=O)n(C)n1.
What is the InChIKey of (3-methyl-1-tetradecyltriazol-1-ium-4-yl)methyl acetate?
The InChIKey is TYQLPNBVYYWACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-17-20(22(3)21-23)18-25-19(2)24/h17H,4-16,18H2,1-3H3/q+1.
What are the key properties of (3-methyl-1-tetradecyltriazol-1-ium-4-yl)methyl acetate?
(3-methyl-1-tetradecyltriazol-1-ium-4-yl)methyl acetate has a molecular weight of 352.54 g/mol, XLogP of 4.47, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-tetradecyltriazol-1-ium-4-yl)methyl acetate is sourced from PubChem (CID 162624494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).