(2R)-1-(2,3-diethylbenzimidazol-1-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol

C21H27N2O2+ — CID 806319

IUPAC(2R)-1-(2,3-diethylbenzimidazol-1-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol
SMILESCCc1n(CC)c2ccccc2[n+]1C[C@@H](O)COc1ccc(C)cc1
InChIInChI=1S/C21H27N2O2/c1-4-21-22(5-2)19-8-6-7-9-20(19)23(21)14-17(24)15-25-18-12-10-16(3)11-13-18/h6-13,17,24H,4-5,14-15H2,1-3H3/q+1/t17-/m1/s1
InChIKeyUMQLNRSCPOUJQS-QGZVFWFLSA-N
MW339.46 g/mol
LogP3.26
Rot. Bonds7

About (2R)-1-(2,3-diethylbenzimidazol-1-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol

(2R)-1-(2,3-diethylbenzimidazol-1-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol (PubChem CID 806319) has the molecular formula C21H27N2O2+ and a molecular weight of 339.46 g/mol. Its IUPAC name is (2R)-1-(2,3-diethylbenzimidazol-1-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(2,3-diethylbenzimidazol-1-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol
PubChem CID806319
Molecular FormulaC21H27N2O2+
Molecular Weight339.46 g/mol
Exact Mass339.21
IUPAC Name(2R)-1-(2,3-diethylbenzimidazol-1-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol
SMILESCCc1n(CC)c2ccccc2[n+]1C[C@@H](O)COc1ccc(C)cc1
InChIInChI=1S/C21H27N2O2/c1-4-21-22(5-2)19-8-6-7-9-20(19)23(21)14-17(24)15-25-18-12-10-16(3)11-13-18/h6-13,17,24H,4-5,14-15H2,1-3H3/q+1/t17-/m1/s1
InChIKeyUMQLNRSCPOUJQS-QGZVFWFLSA-N
XLogP3.26
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.26
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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Related Compounds

1-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol iodide
CID 123132390
1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 4000409
(2S)-1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 6948125
(2S)-1-(4-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 851132
1-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-3-phenoxypropan-2-ol
CID 5128349
1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 4161435
(2S)-1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-fluorophenoxy)propan-2-ol
CID 806367
1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol chloride
CID 44662233
(2S)-1-cyclohexyloxy-3-(3-ethyl-2-propylbenzimidazol-1-ium-1-yl)propan-2-ol
CID 92506280
1-ethyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine bromide
CID 44659633
(2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 892705
(2S)-1-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 7361851

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,3-diethylbenzimidazol-1-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-(2,3-diethylbenzimidazol-1-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol (CID 806319) is (2R)-1-(2,3-diethylbenzimidazol-1-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-(2,3-diethylbenzimidazol-1-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-(2,3-diethylbenzimidazol-1-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol is CCc1n(CC)c2ccccc2[n+]1C[C@@H](O)COc1ccc(C)cc1.
What is the InChIKey of (2R)-1-(2,3-diethylbenzimidazol-1-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol?
The InChIKey is UMQLNRSCPOUJQS-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H27N2O2/c1-4-21-22(5-2)19-8-6-7-9-20(19)23(21)14-17(24)15-25-18-12-10-16(3)11-13-18/h6-13,17,24H,4-5,14-15H2,1-3H3/q+1/t17-/m1/s1.
What are the key properties of (2R)-1-(2,3-diethylbenzimidazol-1-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol?
(2R)-1-(2,3-diethylbenzimidazol-1-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol has a molecular weight of 339.46 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,3-diethylbenzimidazol-1-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol is sourced from PubChem (CID 806319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).