1-methyl-2-methylidene-3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide

C15H20INO — CID 3067893

IUPAC1-methyl-2-methylidene-3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide
SMILESC=C1C(O)(c2ccccc2)C2CC[N+]1(C)CC2.[I-]
InChIInChI=1S/C15H20NO.HI/c1-12-15(17,13-6-4-3-5-7-13)14-8-10-16(12,2)11-9-14;/h3-7,14,17H,1,8-11H2,2H3;1H/q+1;/p-1
InChIKeyOLPWBJQRCBKOLZ-UHFFFAOYSA-M
MW357.24 g/mol
LogP-0.74
Rot. Bonds1

About 1-methyl-2-methylidene-3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide

1-methyl-2-methylidene-3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide (PubChem CID 3067893) has the molecular formula C15H20INO and a molecular weight of 357.24 g/mol. Its IUPAC name is 1-methyl-2-methylidene-3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide.

Molecular Properties

Compound Name1-methyl-2-methylidene-3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide
PubChem CID3067893
Molecular FormulaC15H20INO
Molecular Weight357.24 g/mol
Exact Mass357.06
IUPAC Name1-methyl-2-methylidene-3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide
SMILESC=C1C(O)(c2ccccc2)C2CC[N+]1(C)CC2.[I-]
InChIInChI=1S/C15H20NO.HI/c1-12-15(17,13-6-4-3-5-7-13)14-8-10-16(12,2)11-9-14;/h3-7,14,17H,1,8-11H2,2H3;1H/q+1;/p-1
InChIKeyOLPWBJQRCBKOLZ-UHFFFAOYSA-M
XLogP-0.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 1-methyl-2-methylidene-3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide?
The IUPAC name of 1-methyl-2-methylidene-3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide (CID 3067893) is 1-methyl-2-methylidene-3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide.
What is the SMILES notation for 1-methyl-2-methylidene-3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide?
The canonical SMILES for 1-methyl-2-methylidene-3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide is C=C1C(O)(c2ccccc2)C2CC[N+]1(C)CC2.[I-].
What is the InChIKey of 1-methyl-2-methylidene-3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide?
The InChIKey is OLPWBJQRCBKOLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20NO.HI/c1-12-15(17,13-6-4-3-5-7-13)14-8-10-16(12,2)11-9-14;/h3-7,14,17H,1,8-11H2,2H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-2-methylidene-3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide?
1-methyl-2-methylidene-3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide has a molecular weight of 357.24 g/mol, XLogP of -0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-methylidene-3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide is sourced from PubChem (CID 3067893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).