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

C20H38IN3O2 — CID 162624493

IUPAC(3-methyl-1-tetradecyltriazol-1-ium-4-yl)methyl acetate iodide
SMILESCCCCCCCCCCCCCC[n+]1cc(COC(C)=O)n(C)n1.[I-]
InChIInChI=1S/C20H38N3O2.HI/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;1H/q+1;/p-1
InChIKeyGMIHKUZOEUEWBC-UHFFFAOYSA-M
MW479.45 g/mol
LogP1.48
Rot. Bonds15

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

(3-methyl-1-tetradecyltriazol-1-ium-4-yl)methyl acetate iodide (PubChem CID 162624493) has the molecular formula C20H38IN3O2 and a molecular weight of 479.45 g/mol. Its IUPAC name is (3-methyl-1-tetradecyltriazol-1-ium-4-yl)methyl acetate iodide.

Molecular Properties

Compound Name(3-methyl-1-tetradecyltriazol-1-ium-4-yl)methyl acetate iodide
PubChem CID162624493
Molecular FormulaC20H38IN3O2
Molecular Weight479.45 g/mol
Exact Mass479.20
IUPAC Name(3-methyl-1-tetradecyltriazol-1-ium-4-yl)methyl acetate iodide
SMILESCCCCCCCCCCCCCC[n+]1cc(COC(C)=O)n(C)n1.[I-]
InChIInChI=1S/C20H38N3O2.HI/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;1H/q+1;/p-1
InChIKeyGMIHKUZOEUEWBC-UHFFFAOYSA-M
XLogP1.48
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-tetradecyltriazol-1-ium-4-yl)methyl acetate iodide?
The IUPAC name of (3-methyl-1-tetradecyltriazol-1-ium-4-yl)methyl acetate iodide (CID 162624493) is (3-methyl-1-tetradecyltriazol-1-ium-4-yl)methyl acetate iodide.
What is the SMILES notation for (3-methyl-1-tetradecyltriazol-1-ium-4-yl)methyl acetate iodide?
The canonical SMILES for (3-methyl-1-tetradecyltriazol-1-ium-4-yl)methyl acetate iodide is CCCCCCCCCCCCCC[n+]1cc(COC(C)=O)n(C)n1.[I-].
What is the InChIKey of (3-methyl-1-tetradecyltriazol-1-ium-4-yl)methyl acetate iodide?
The InChIKey is GMIHKUZOEUEWBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38N3O2.HI/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;1H/q+1;/p-1.
What are the key properties of (3-methyl-1-tetradecyltriazol-1-ium-4-yl)methyl acetate iodide?
(3-methyl-1-tetradecyltriazol-1-ium-4-yl)methyl acetate iodide has a molecular weight of 479.45 g/mol, XLogP of 1.48, 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 iodide is sourced from PubChem (CID 162624493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).