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

C20H38IN3O2 — CID 162624491

IUPAC(1-dodecyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide
SMILESCCCCCCCCCCCC[n+]1cc(COC(C)=O)n(CCC)n1.[I-]
InChIInChI=1S/C20H38N3O2.HI/c1-4-6-7-8-9-10-11-12-13-14-16-22-17-20(18-25-19(3)24)23(21-22)15-5-2;/h17H,4-16,18H2,1-3H3;1H/q+1;/p-1
InChIKeyMJVTYPZTDXUJPB-UHFFFAOYSA-M
MW479.45 g/mol
LogP1.57
Rot. Bonds15

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

(1-dodecyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide (PubChem CID 162624491) has the molecular formula C20H38IN3O2 and a molecular weight of 479.45 g/mol. Its IUPAC name is (1-dodecyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide.

Molecular Properties

Compound Name(1-dodecyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide
PubChem CID162624491
Molecular FormulaC20H38IN3O2
Molecular Weight479.45 g/mol
Exact Mass479.20
IUPAC Name(1-dodecyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide
SMILESCCCCCCCCCCCC[n+]1cc(COC(C)=O)n(CCC)n1.[I-]
InChIInChI=1S/C20H38N3O2.HI/c1-4-6-7-8-9-10-11-12-13-14-16-22-17-20(18-25-19(3)24)23(21-22)15-5-2;/h17H,4-16,18H2,1-3H3;1H/q+1;/p-1
InChIKeyMJVTYPZTDXUJPB-UHFFFAOYSA-M
XLogP1.57
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 ≤ 51.57
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-propyltriazol-1-ium-4-yl)methyl acetate iodide?
The IUPAC name of (1-dodecyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide (CID 162624491) is (1-dodecyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide.
What is the SMILES notation for (1-dodecyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide?
The canonical SMILES for (1-dodecyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide is CCCCCCCCCCCC[n+]1cc(COC(C)=O)n(CCC)n1.[I-].
What is the InChIKey of (1-dodecyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide?
The InChIKey is MJVTYPZTDXUJPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38N3O2.HI/c1-4-6-7-8-9-10-11-12-13-14-16-22-17-20(18-25-19(3)24)23(21-22)15-5-2;/h17H,4-16,18H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (1-dodecyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide?
(1-dodecyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide has a molecular weight of 479.45 g/mol, XLogP of 1.57, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-dodecyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide is sourced from PubChem (CID 162624491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).