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

C18H34IN3O2 — CID 162624431

IUPAC(1-decyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide
SMILESCCCCCCCCCC[n+]1cc(COC(C)=O)n(CCC)n1.[I-]
InChIInChI=1S/C18H34N3O2.HI/c1-4-6-7-8-9-10-11-12-14-20-15-18(16-23-17(3)22)21(19-20)13-5-2;/h15H,4-14,16H2,1-3H3;1H/q+1;/p-1
InChIKeyJNSYQKYAULKGIN-UHFFFAOYSA-M
MW451.39 g/mol
LogP0.79
Rot. Bonds13

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

(1-decyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide (PubChem CID 162624431) has the molecular formula C18H34IN3O2 and a molecular weight of 451.39 g/mol. Its IUPAC name is (1-decyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide.

Molecular Properties

Compound Name(1-decyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide
PubChem CID162624431
Molecular FormulaC18H34IN3O2
Molecular Weight451.39 g/mol
Exact Mass451.17
IUPAC Name(1-decyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide
SMILESCCCCCCCCCC[n+]1cc(COC(C)=O)n(CCC)n1.[I-]
InChIInChI=1S/C18H34N3O2.HI/c1-4-6-7-8-9-10-11-12-14-20-15-18(16-23-17(3)22)21(19-20)13-5-2;/h15H,4-14,16H2,1-3H3;1H/q+1;/p-1
InChIKeyJNSYQKYAULKGIN-UHFFFAOYSA-M
XLogP0.79
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 ≤ 50.79
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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Related Compounds

(1-Decyl-3-methyltriazol-1-ium-4-yl)methanol acetate
CID 137632593
(1-Decyl-3-propyltriazol-1-ium-4-yl)methanol acetate
CID 137642127
Ethyl 1-(12-iodododecyl)triazole-4-carboxylate
CID 122187955
1-Decyl-3-methyl-4-(oxiran-2-ylmethoxymethyl)triazol-1-ium iodide
CID 168296711
Methyl 1-octyl-1H-1,2,3-triazole-4-carboxylate
CID 12179815
Methyl 1-decyltriazole-4-carboxylate
CID 102261652
Ethyl 1-(9-iodononyl)triazole-4-carboxylate
CID 122187954
Methyl 1-tridecyltriazole-4-carboxylate
CID 129909390
(1-Hexyl-3-methyltriazol-1-ium-4-yl)methanol acetate
CID 137638551
(1-Hexyl-3-propyltriazol-1-ium-4-yl)methanol acetate
CID 137658971
Methyl 1-nonyltriazole-4-carboxylate
CID 113776392
(3-Methyl-1-nonyltriazol-1-ium-4-yl)methyl acetate
CID 177655562

Frequently Asked Questions

What is the IUPAC name of (1-decyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide?
The IUPAC name of (1-decyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide (CID 162624431) is (1-decyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide.
What is the SMILES notation for (1-decyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide?
The canonical SMILES for (1-decyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide is CCCCCCCCCC[n+]1cc(COC(C)=O)n(CCC)n1.[I-].
What is the InChIKey of (1-decyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide?
The InChIKey is JNSYQKYAULKGIN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H34N3O2.HI/c1-4-6-7-8-9-10-11-12-14-20-15-18(16-23-17(3)22)21(19-20)13-5-2;/h15H,4-14,16H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (1-decyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide?
(1-decyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide has a molecular weight of 451.39 g/mol, XLogP of 0.79, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-decyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide is sourced from PubChem (CID 162624431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).