2-acetyloxypropyl-(iodomethyl)-dimethylazanium iodide

C8H17I2NO2 — CID 14859587

IUPAC2-acetyloxypropyl-(iodomethyl)-dimethylazanium iodide
SMILESCC(=O)OC(C)C[N+](C)(C)CI.[I-]
InChIInChI=1S/C8H17INO2.HI/c1-7(12-8(2)11)5-10(3,4)6-9;/h7H,5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyBPMKNFPVTTYCPN-UHFFFAOYSA-M
MW413.04 g/mol
LogP-1.59
Rot. Bonds4

About 2-acetyloxypropyl-(iodomethyl)-dimethylazanium iodide

2-acetyloxypropyl-(iodomethyl)-dimethylazanium iodide (PubChem CID 14859587) has the molecular formula C8H17I2NO2 and a molecular weight of 413.04 g/mol. Its IUPAC name is 2-acetyloxypropyl-(iodomethyl)-dimethylazanium iodide.

Molecular Properties

Compound Name2-acetyloxypropyl-(iodomethyl)-dimethylazanium iodide
PubChem CID14859587
Molecular FormulaC8H17I2NO2
Molecular Weight413.04 g/mol
Exact Mass412.93
IUPAC Name2-acetyloxypropyl-(iodomethyl)-dimethylazanium iodide
SMILESCC(=O)OC(C)C[N+](C)(C)CI.[I-]
InChIInChI=1S/C8H17INO2.HI/c1-7(12-8(2)11)5-10(3,4)6-9;/h7H,5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyBPMKNFPVTTYCPN-UHFFFAOYSA-M
XLogP-1.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.04
LogP ≤ 5-1.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxypropyl-(iodomethyl)-dimethylazanium iodide?
The IUPAC name of 2-acetyloxypropyl-(iodomethyl)-dimethylazanium iodide (CID 14859587) is 2-acetyloxypropyl-(iodomethyl)-dimethylazanium iodide.
What is the SMILES notation for 2-acetyloxypropyl-(iodomethyl)-dimethylazanium iodide?
The canonical SMILES for 2-acetyloxypropyl-(iodomethyl)-dimethylazanium iodide is CC(=O)OC(C)C[N+](C)(C)CI.[I-].
What is the InChIKey of 2-acetyloxypropyl-(iodomethyl)-dimethylazanium iodide?
The InChIKey is BPMKNFPVTTYCPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17INO2.HI/c1-7(12-8(2)11)5-10(3,4)6-9;/h7H,5-6H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-acetyloxypropyl-(iodomethyl)-dimethylazanium iodide?
2-acetyloxypropyl-(iodomethyl)-dimethylazanium iodide has a molecular weight of 413.04 g/mol, XLogP of -1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxypropyl-(iodomethyl)-dimethylazanium iodide is sourced from PubChem (CID 14859587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).