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

C18H34IN3O2 — CID 162624438

IUPAC(1-dodecyl-3-methyltriazol-1-ium-4-yl)methyl acetate iodide
SMILESCCCCCCCCCCCC[n+]1cc(COC(C)=O)n(C)n1.[I-]
InChIInChI=1S/C18H34N3O2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-21-15-18(20(3)19-21)16-23-17(2)22;/h15H,4-14,16H2,1-3H3;1H/q+1;/p-1
InChIKeyAUOSJWXRZKYLFC-UHFFFAOYSA-M
MW451.39 g/mol
LogP0.70
Rot. Bonds13

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

(1-dodecyl-3-methyltriazol-1-ium-4-yl)methyl acetate iodide (PubChem CID 162624438) has the molecular formula C18H34IN3O2 and a molecular weight of 451.39 g/mol. Its IUPAC name is (1-dodecyl-3-methyltriazol-1-ium-4-yl)methyl acetate iodide.

Molecular Properties

Compound Name(1-dodecyl-3-methyltriazol-1-ium-4-yl)methyl acetate iodide
PubChem CID162624438
Molecular FormulaC18H34IN3O2
Molecular Weight451.39 g/mol
Exact Mass451.17
IUPAC Name(1-dodecyl-3-methyltriazol-1-ium-4-yl)methyl acetate iodide
SMILESCCCCCCCCCCCC[n+]1cc(COC(C)=O)n(C)n1.[I-]
InChIInChI=1S/C18H34N3O2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-21-15-18(20(3)19-21)16-23-17(2)22;/h15H,4-14,16H2,1-3H3;1H/q+1;/p-1
InChIKeyAUOSJWXRZKYLFC-UHFFFAOYSA-M
XLogP0.70
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 50.70
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 (1-dodecyl-3-methyltriazol-1-ium-4-yl)methyl acetate iodide?
The IUPAC name of (1-dodecyl-3-methyltriazol-1-ium-4-yl)methyl acetate iodide (CID 162624438) is (1-dodecyl-3-methyltriazol-1-ium-4-yl)methyl acetate iodide.
What is the SMILES notation for (1-dodecyl-3-methyltriazol-1-ium-4-yl)methyl acetate iodide?
The canonical SMILES for (1-dodecyl-3-methyltriazol-1-ium-4-yl)methyl acetate iodide is CCCCCCCCCCCC[n+]1cc(COC(C)=O)n(C)n1.[I-].
What is the InChIKey of (1-dodecyl-3-methyltriazol-1-ium-4-yl)methyl acetate iodide?
The InChIKey is AUOSJWXRZKYLFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H34N3O2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-21-15-18(20(3)19-21)16-23-17(2)22;/h15H,4-14,16H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (1-dodecyl-3-methyltriazol-1-ium-4-yl)methyl acetate iodide?
(1-dodecyl-3-methyltriazol-1-ium-4-yl)methyl acetate iodide has a molecular weight of 451.39 g/mol, XLogP of 0.70, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-dodecyl-3-methyltriazol-1-ium-4-yl)methyl acetate iodide is sourced from PubChem (CID 162624438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).