(2S)-1-(2-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol

C20H25N2O2+ — CID 800573

IUPAC(2S)-1-(2-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol
SMILESCc1cc2c(cc1C)[n+](C)cn2C[C@H](O)COc1ccccc1C
InChIInChI=1S/C20H25N2O2/c1-14-7-5-6-8-20(14)24-12-17(23)11-22-13-21(4)18-9-15(2)16(3)10-19(18)22/h5-10,13,17,23H,11-12H2,1-4H3/q+1/t17-/m0/s1
InChIKeyXUPJRJCGJBVUDH-KRWDZBQOSA-N
MW325.43 g/mol
LogP2.83
Rot. Bonds5

About (2S)-1-(2-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol

(2S)-1-(2-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol (PubChem CID 800573) has the molecular formula C20H25N2O2+ and a molecular weight of 325.43 g/mol. Its IUPAC name is (2S)-1-(2-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol
PubChem CID800573
Molecular FormulaC20H25N2O2+
Molecular Weight325.43 g/mol
Exact Mass325.19
IUPAC Name(2S)-1-(2-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol
SMILESCc1cc2c(cc1C)[n+](C)cn2C[C@H](O)COc1ccccc1C
InChIInChI=1S/C20H25N2O2/c1-14-7-5-6-8-20(14)24-12-17(23)11-22-13-21(4)18-9-15(2)16(3)10-19(18)22/h5-10,13,17,23H,11-12H2,1-4H3/q+1/t17-/m0/s1
InChIKeyXUPJRJCGJBVUDH-KRWDZBQOSA-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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Related Compounds

(2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol
CID 709194
(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-(2,6-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-(benzimidazol-1-yl)-3-(2-methylphenoxy)propan-2-ol
CID 819220
1-carbazol-9-yl-3-(2-methylphenoxy)propan-2-ol
CID 2884521
1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol
CID 3149673
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
(2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-phenylmethoxypropan-2-ol
CID 800596

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-(2-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol (CID 800573) is (2S)-1-(2-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(2-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(2-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol is Cc1cc2c(cc1C)[n+](C)cn2C[C@H](O)COc1ccccc1C.
What is the InChIKey of (2S)-1-(2-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol?
The InChIKey is XUPJRJCGJBVUDH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N2O2/c1-14-7-5-6-8-20(14)24-12-17(23)11-22-13-21(4)18-9-15(2)16(3)10-19(18)22/h5-10,13,17,23H,11-12H2,1-4H3/q+1/t17-/m0/s1.
What are the key properties of (2S)-1-(2-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol?
(2S)-1-(2-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)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 (2S)-1-(2-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol is sourced from PubChem (CID 800573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).