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

C24H46IN3O2 — CID 162624545

IUPAC(1-hexadecyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide
SMILESCCCCCCCCCCCCCCCC[n+]1cc(COC(C)=O)n(CCC)n1.[I-]
InChIInChI=1S/C24H46N3O2.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-26-21-24(22-29-23(3)28)27(25-26)19-5-2;/h21H,4-20,22H2,1-3H3;1H/q+1;/p-1
InChIKeyYOQYMELWFAEFSP-UHFFFAOYSA-M
MW535.56 g/mol
LogP3.13
Rot. Bonds19

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

(1-hexadecyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide (PubChem CID 162624545) has the molecular formula C24H46IN3O2 and a molecular weight of 535.56 g/mol. Its IUPAC name is (1-hexadecyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide.

Molecular Properties

Compound Name(1-hexadecyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide
PubChem CID162624545
Molecular FormulaC24H46IN3O2
Molecular Weight535.56 g/mol
Exact Mass535.26
IUPAC Name(1-hexadecyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide
SMILESCCCCCCCCCCCCCCCC[n+]1cc(COC(C)=O)n(CCC)n1.[I-]
InChIInChI=1S/C24H46N3O2.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-26-21-24(22-29-23(3)28)27(25-26)19-5-2;/h21H,4-20,22H2,1-3H3;1H/q+1;/p-1
InChIKeyYOQYMELWFAEFSP-UHFFFAOYSA-M
XLogP3.13
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.56
LogP ≤ 53.13
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-hexadecyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide?
The IUPAC name of (1-hexadecyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide (CID 162624545) is (1-hexadecyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide.
What is the SMILES notation for (1-hexadecyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide?
The canonical SMILES for (1-hexadecyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide is CCCCCCCCCCCCCCCC[n+]1cc(COC(C)=O)n(CCC)n1.[I-].
What is the InChIKey of (1-hexadecyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide?
The InChIKey is YOQYMELWFAEFSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H46N3O2.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-26-21-24(22-29-23(3)28)27(25-26)19-5-2;/h21H,4-20,22H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (1-hexadecyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide?
(1-hexadecyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide has a molecular weight of 535.56 g/mol, XLogP of 3.13, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hexadecyl-3-propyltriazol-1-ium-4-yl)methyl acetate iodide is sourced from PubChem (CID 162624545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).