1-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol

C20H25N2O2+ — CID 15992180

IUPAC1-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
SMILESCc1cccc(C)c1OCC(O)Cn1c(C)[n+](C)c2ccccc21
InChIInChI=1S/C20H25N2O2/c1-14-8-7-9-15(2)20(14)24-13-17(23)12-22-16(3)21(4)18-10-5-6-11-19(18)22/h5-11,17,23H,12-13H2,1-4H3/q+1
InChIKeyHAAJUYNXWQEJBZ-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.83
Rot. Bonds5

About 1-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol

1-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol (PubChem CID 15992180) has the molecular formula C20H25N2O2+ and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
PubChem CID15992180
Molecular FormulaC20H25N2O2+
Molecular Weight325.43 g/mol
Exact Mass325.19
IUPAC Name1-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
SMILESCc1cccc(C)c1OCC(O)Cn1c(C)[n+](C)c2ccccc21
InChIInChI=1S/C20H25N2O2/c1-14-8-7-9-15(2)20(14)24-13-17(23)12-22-16(3)21(4)18-10-5-6-11-19(18)22/h5-11,17,23H,12-13H2,1-4H3/q+1
InChIKeyHAAJUYNXWQEJBZ-UHFFFAOYSA-N
XLogP2.83
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.83
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-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol?
The IUPAC name of 1-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol (CID 15992180) is 1-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol?
The canonical SMILES for 1-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol is Cc1cccc(C)c1OCC(O)Cn1c(C)[n+](C)c2ccccc21.
What is the InChIKey of 1-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol?
The InChIKey is HAAJUYNXWQEJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N2O2/c1-14-8-7-9-15(2)20(14)24-13-17(23)12-22-16(3)21(4)18-10-5-6-11-19(18)22/h5-11,17,23H,12-13H2,1-4H3/q+1.
What are the key properties of 1-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol?
1-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol has a molecular weight of 325.43 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol is sourced from PubChem (CID 15992180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).