2-[5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol iodide

C12H21I2NO2 — CID 18527420

IUPAC2-[5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol iodide
SMILESOCC[N+]12COC3CCCC(CC1CI)C32.[I-]
InChIInChI=1S/C12H21INO2.HI/c13-7-10-6-9-2-1-3-11-12(9)14(10,4-5-15)8-16-11;/h9-12,15H,1-8H2;1H/q+1;/p-1
InChIKeyFWBLQCDNMVDZAZ-UHFFFAOYSA-M
MW465.11 g/mol
LogP-1.47
Rot. Bonds3

About 2-[5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol iodide

2-[5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol iodide (PubChem CID 18527420) has the molecular formula C12H21I2NO2 and a molecular weight of 465.11 g/mol. Its IUPAC name is 2-[5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol iodide.

Molecular Properties

Compound Name2-[5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol iodide
PubChem CID18527420
Molecular FormulaC12H21I2NO2
Molecular Weight465.11 g/mol
Exact Mass464.97
IUPAC Name2-[5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol iodide
SMILESOCC[N+]12COC3CCCC(CC1CI)C32.[I-]
InChIInChI=1S/C12H21INO2.HI/c13-7-10-6-9-2-1-3-11-12(9)14(10,4-5-15)8-16-11;/h9-12,15H,1-8H2;1H/q+1;/p-1
InChIKeyFWBLQCDNMVDZAZ-UHFFFAOYSA-M
XLogP-1.47
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.11
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol iodide?
The IUPAC name of 2-[5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol iodide (CID 18527420) is 2-[5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol iodide.
What is the SMILES notation for 2-[5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol iodide?
The canonical SMILES for 2-[5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol iodide is OCC[N+]12COC3CCCC(CC1CI)C32.[I-].
What is the InChIKey of 2-[5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol iodide?
The InChIKey is FWBLQCDNMVDZAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21INO2.HI/c13-7-10-6-9-2-1-3-11-12(9)14(10,4-5-15)8-16-11;/h9-12,15H,1-8H2;1H/q+1;/p-1.
What are the key properties of 2-[5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol iodide?
2-[5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol iodide has a molecular weight of 465.11 g/mol, XLogP of -1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol iodide is sourced from PubChem (CID 18527420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).