(2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol

C18H21N2O2+ — CID 709194

IUPAC(2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OC[C@@H](O)Cn1c[n+](C)c2ccccc21
InChIInChI=1S/C18H21N2O2/c1-14-7-3-6-10-18(14)22-12-15(21)11-20-13-19(2)16-8-4-5-9-17(16)20/h3-10,13,15,21H,11-12H2,1-2H3/q+1/t15-/m0/s1
InChIKeyBXUOXDSJGYLVNY-HNNXBMFYSA-N
MW297.38 g/mol
LogP2.21
Rot. Bonds5

About (2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol

(2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol (PubChem CID 709194) has the molecular formula C18H21N2O2+ and a molecular weight of 297.38 g/mol. Its IUPAC name is (2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol
PubChem CID709194
Molecular FormulaC18H21N2O2+
Molecular Weight297.38 g/mol
Exact Mass297.16
IUPAC Name(2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OC[C@@H](O)Cn1c[n+](C)c2ccccc21
InChIInChI=1S/C18H21N2O2/c1-14-7-3-6-10-18(14)22-12-15(21)11-20-13-19(2)16-8-4-5-9-17(16)20/h3-10,13,15,21H,11-12H2,1-2H3/q+1/t15-/m0/s1
InChIKeyBXUOXDSJGYLVNY-HNNXBMFYSA-N
XLogP2.21
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.21
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

(2S)-1-(2-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 800573
1-(2,6-dimethylphenoxy)-3-(3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
CID 126477001
(2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-naphthalen-1-yloxypropan-2-ol
CID 40503008
(2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 892705
(2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-phenylmethoxypropan-2-ol
CID 800596
(2R)-1-(benzimidazol-1-yl)-3-(2-methylphenoxy)propan-2-ol
CID 819220
1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol
CID 3149673
1-carbazol-9-yl-3-(2-methylphenoxy)propan-2-ol
CID 2884521
(2S)-1-(4-fluorophenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 806370
1-(2-chloro-5-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 2885248
1-(2-methylphenoxy)-3-(1,2,4-triazol-4-yl)propan-2-ol
CID 110877241
(2S)-1-(2-methylphenoxy)-3-(2-propan-2-ylimidazol-1-yl)propan-2-ol
CID 125135773

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol (CID 709194) is (2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol is Cc1ccccc1OC[C@@H](O)Cn1c[n+](C)c2ccccc21.
What is the InChIKey of (2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is BXUOXDSJGYLVNY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N2O2/c1-14-7-3-6-10-18(14)22-12-15(21)11-20-13-19(2)16-8-4-5-9-17(16)20/h3-10,13,15,21H,11-12H2,1-2H3/q+1/t15-/m0/s1.
What are the key properties of (2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol?
(2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 297.38 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 709194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).