(1,3-dimethylimidazol-1-ium-4-yl)-phenylmethanol iodide

C12H15IN2O — CID 3240397

IUPAC(1,3-dimethylimidazol-1-ium-4-yl)-phenylmethanol iodide
SMILESCn1c[n+](C)cc1C(O)c1ccccc1.[I-]
InChIInChI=1S/C12H15N2O.HI/c1-13-8-11(14(2)9-13)12(15)10-6-4-3-5-7-10;/h3-9,12,15H,1-2H3;1H/q+1;/p-1
InChIKeyXIJPXGOBSHOMQM-UHFFFAOYSA-M
MW330.17 g/mol
LogP-2.06
Rot. Bonds2

About (1,3-dimethylimidazol-1-ium-4-yl)-phenylmethanol iodide

(1,3-dimethylimidazol-1-ium-4-yl)-phenylmethanol iodide (PubChem CID 3240397) has the molecular formula C12H15IN2O and a molecular weight of 330.17 g/mol. Its IUPAC name is (1,3-dimethylimidazol-1-ium-4-yl)-phenylmethanol iodide.

Molecular Properties

Compound Name(1,3-dimethylimidazol-1-ium-4-yl)-phenylmethanol iodide
PubChem CID3240397
Molecular FormulaC12H15IN2O
Molecular Weight330.17 g/mol
Exact Mass330.02
IUPAC Name(1,3-dimethylimidazol-1-ium-4-yl)-phenylmethanol iodide
SMILESCn1c[n+](C)cc1C(O)c1ccccc1.[I-]
InChIInChI=1S/C12H15N2O.HI/c1-13-8-11(14(2)9-13)12(15)10-6-4-3-5-7-10;/h3-9,12,15H,1-2H3;1H/q+1;/p-1
InChIKeyXIJPXGOBSHOMQM-UHFFFAOYSA-M
XLogP-2.06
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 5-2.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (1,3-dimethylimidazol-1-ium-4-yl)-phenylmethanol iodide?
The IUPAC name of (1,3-dimethylimidazol-1-ium-4-yl)-phenylmethanol iodide (CID 3240397) is (1,3-dimethylimidazol-1-ium-4-yl)-phenylmethanol iodide.
What is the SMILES notation for (1,3-dimethylimidazol-1-ium-4-yl)-phenylmethanol iodide?
The canonical SMILES for (1,3-dimethylimidazol-1-ium-4-yl)-phenylmethanol iodide is Cn1c[n+](C)cc1C(O)c1ccccc1.[I-].
What is the InChIKey of (1,3-dimethylimidazol-1-ium-4-yl)-phenylmethanol iodide?
The InChIKey is XIJPXGOBSHOMQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15N2O.HI/c1-13-8-11(14(2)9-13)12(15)10-6-4-3-5-7-10;/h3-9,12,15H,1-2H3;1H/q+1;/p-1.
What are the key properties of (1,3-dimethylimidazol-1-ium-4-yl)-phenylmethanol iodide?
(1,3-dimethylimidazol-1-ium-4-yl)-phenylmethanol iodide has a molecular weight of 330.17 g/mol, XLogP of -2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylimidazol-1-ium-4-yl)-phenylmethanol iodide is sourced from PubChem (CID 3240397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).