(1-hexadecyl-3-methyltriazol-1-ium-4-yl)methyl acetate iodide

C22H42IN3O2 — CID 162624526

IUPAC(1-hexadecyl-3-methyltriazol-1-ium-4-yl)methyl acetate iodide
SMILESCCCCCCCCCCCCCCCC[n+]1cc(COC(C)=O)n(C)n1.[I-]
InChIInChI=1S/C22H42N3O2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-19-22(24(3)23-25)20-27-21(2)26;/h19H,4-18,20H2,1-3H3;1H/q+1;/p-1
InChIKeyHTZOEYQRPIYQIU-UHFFFAOYSA-M
MW507.50 g/mol
LogP2.26
Rot. Bonds17

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

(1-hexadecyl-3-methyltriazol-1-ium-4-yl)methyl acetate iodide (PubChem CID 162624526) has the molecular formula C22H42IN3O2 and a molecular weight of 507.50 g/mol. Its IUPAC name is (1-hexadecyl-3-methyltriazol-1-ium-4-yl)methyl acetate iodide.

Molecular Properties

Compound Name(1-hexadecyl-3-methyltriazol-1-ium-4-yl)methyl acetate iodide
PubChem CID162624526
Molecular FormulaC22H42IN3O2
Molecular Weight507.50 g/mol
Exact Mass507.23
IUPAC Name(1-hexadecyl-3-methyltriazol-1-ium-4-yl)methyl acetate iodide
SMILESCCCCCCCCCCCCCCCC[n+]1cc(COC(C)=O)n(C)n1.[I-]
InChIInChI=1S/C22H42N3O2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-19-22(24(3)23-25)20-27-21(2)26;/h19H,4-18,20H2,1-3H3;1H/q+1;/p-1
InChIKeyHTZOEYQRPIYQIU-UHFFFAOYSA-M
XLogP2.26
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 52.26
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'}

Analyze (1-hexadecyl-3-methyltriazol-1-ium-4-yl)methyl acetate iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-hexadecyl-3-methyltriazol-1-ium-4-yl)methyl acetate iodide?
The IUPAC name of (1-hexadecyl-3-methyltriazol-1-ium-4-yl)methyl acetate iodide (CID 162624526) is (1-hexadecyl-3-methyltriazol-1-ium-4-yl)methyl acetate iodide.
What is the SMILES notation for (1-hexadecyl-3-methyltriazol-1-ium-4-yl)methyl acetate iodide?
The canonical SMILES for (1-hexadecyl-3-methyltriazol-1-ium-4-yl)methyl acetate iodide is CCCCCCCCCCCCCCCC[n+]1cc(COC(C)=O)n(C)n1.[I-].
What is the InChIKey of (1-hexadecyl-3-methyltriazol-1-ium-4-yl)methyl acetate iodide?
The InChIKey is HTZOEYQRPIYQIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H42N3O2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-19-22(24(3)23-25)20-27-21(2)26;/h19H,4-18,20H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (1-hexadecyl-3-methyltriazol-1-ium-4-yl)methyl acetate iodide?
(1-hexadecyl-3-methyltriazol-1-ium-4-yl)methyl acetate iodide has a molecular weight of 507.50 g/mol, XLogP of 2.26, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hexadecyl-3-methyltriazol-1-ium-4-yl)methyl acetate iodide is sourced from PubChem (CID 162624526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).