(1,3-dimethylbenzimidazol-3-ium-2-yl)-(4-methoxyphenyl)methanol

C17H19N2O2+ — CID 102446246

IUPAC(1,3-dimethylbenzimidazol-3-ium-2-yl)-(4-methoxyphenyl)methanol
SMILESCOc1ccc(C(O)c2n(C)c3ccccc3[n+]2C)cc1
InChIInChI=1S/C17H19N2O2/c1-18-14-6-4-5-7-15(14)19(2)17(18)16(20)12-8-10-13(21-3)11-9-12/h4-11,16,20H,1-3H3/q+1
InChIKeyJIDOWLKFDSJXKO-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.09
Rot. Bonds3

About (1,3-dimethylbenzimidazol-3-ium-2-yl)-(4-methoxyphenyl)methanol

(1,3-dimethylbenzimidazol-3-ium-2-yl)-(4-methoxyphenyl)methanol (PubChem CID 102446246) has the molecular formula C17H19N2O2+ and a molecular weight of 283.35 g/mol. Its IUPAC name is (1,3-dimethylbenzimidazol-3-ium-2-yl)-(4-methoxyphenyl)methanol.

Molecular Properties

Compound Name(1,3-dimethylbenzimidazol-3-ium-2-yl)-(4-methoxyphenyl)methanol
PubChem CID102446246
Molecular FormulaC17H19N2O2+
Molecular Weight283.35 g/mol
Exact Mass283.14
IUPAC Name(1,3-dimethylbenzimidazol-3-ium-2-yl)-(4-methoxyphenyl)methanol
SMILESCOc1ccc(C(O)c2n(C)c3ccccc3[n+]2C)cc1
InChIInChI=1S/C17H19N2O2/c1-18-14-6-4-5-7-15(14)19(2)17(18)16(20)12-8-10-13(21-3)11-9-12/h4-11,16,20H,1-3H3/q+1
InChIKeyJIDOWLKFDSJXKO-UHFFFAOYSA-N
XLogP2.09
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylbenzimidazol-3-ium-2-yl)-(4-methoxyphenyl)methanol?
The IUPAC name of (1,3-dimethylbenzimidazol-3-ium-2-yl)-(4-methoxyphenyl)methanol (CID 102446246) is (1,3-dimethylbenzimidazol-3-ium-2-yl)-(4-methoxyphenyl)methanol.
What is the SMILES notation for (1,3-dimethylbenzimidazol-3-ium-2-yl)-(4-methoxyphenyl)methanol?
The canonical SMILES for (1,3-dimethylbenzimidazol-3-ium-2-yl)-(4-methoxyphenyl)methanol is COc1ccc(C(O)c2n(C)c3ccccc3[n+]2C)cc1.
What is the InChIKey of (1,3-dimethylbenzimidazol-3-ium-2-yl)-(4-methoxyphenyl)methanol?
The InChIKey is JIDOWLKFDSJXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N2O2/c1-18-14-6-4-5-7-15(14)19(2)17(18)16(20)12-8-10-13(21-3)11-9-12/h4-11,16,20H,1-3H3/q+1.
What are the key properties of (1,3-dimethylbenzimidazol-3-ium-2-yl)-(4-methoxyphenyl)methanol?
(1,3-dimethylbenzimidazol-3-ium-2-yl)-(4-methoxyphenyl)methanol has a molecular weight of 283.35 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylbenzimidazol-3-ium-2-yl)-(4-methoxyphenyl)methanol is sourced from PubChem (CID 102446246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).