(2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-phenylmethoxypropan-2-ol

C18H21N2O2+ — CID 800596

IUPAC(2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-phenylmethoxypropan-2-ol
SMILESC[n+]1cn(C[C@@H](O)COCc2ccccc2)c2ccccc21
InChIInChI=1S/C18H21N2O2/c1-19-14-20(18-10-6-5-9-17(18)19)11-16(21)13-22-12-15-7-3-2-4-8-15/h2-10,14,16,21H,11-13H2,1H3/q+1/t16-/m1/s1
InChIKeyJVGMIMVDMRNTJK-MRXNPFEDSA-N
MW297.38 g/mol
LogP2.04
Rot. Bonds6

About (2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-phenylmethoxypropan-2-ol

(2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-phenylmethoxypropan-2-ol (PubChem CID 800596) has the molecular formula C18H21N2O2+ and a molecular weight of 297.38 g/mol. Its IUPAC name is (2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-phenylmethoxypropan-2-ol
PubChem CID800596
Molecular FormulaC18H21N2O2+
Molecular Weight297.38 g/mol
Exact Mass297.16
IUPAC Name(2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-phenylmethoxypropan-2-ol
SMILESC[n+]1cn(C[C@@H](O)COCc2ccccc2)c2ccccc21
InChIInChI=1S/C18H21N2O2/c1-19-14-20(18-10-6-5-9-17(18)19)11-16(21)13-22-12-15-7-3-2-4-8-15/h2-10,14,16,21H,11-13H2,1H3/q+1/t16-/m1/s1
InChIKeyJVGMIMVDMRNTJK-MRXNPFEDSA-N
XLogP2.04
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.04
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-(3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 892705
(2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-naphthalen-1-yloxypropan-2-ol
CID 40503008
1-(2,6-dimethylphenoxy)-3-(3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
CID 126477001
1-phenylmethoxy-3-(2,2,3,3-tetramethylazetidin-1-yl)propan-2-ol
CID 111858535
2-phenylmethoxyethane-1,1-diol
CID 59866645
(2S)-1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol
CID 740501
1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53346846
1-phenylmethoxy-3-piperidin-1-ylpropan-2-ol
CID 2769742
1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium
CID 3815671
CID 172760983
CID 172760983
1-phenylmethoxy-3-piperidin-1-ylpropan-2-ol chloride
CID 21236635

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-phenylmethoxypropan-2-ol?
The IUPAC name of (2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-phenylmethoxypropan-2-ol (CID 800596) is (2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for (2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-phenylmethoxypropan-2-ol?
The canonical SMILES for (2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-phenylmethoxypropan-2-ol is C[n+]1cn(C[C@@H](O)COCc2ccccc2)c2ccccc21.
What is the InChIKey of (2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-phenylmethoxypropan-2-ol?
The InChIKey is JVGMIMVDMRNTJK-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21N2O2/c1-19-14-20(18-10-6-5-9-17(18)19)11-16(21)13-22-12-15-7-3-2-4-8-15/h2-10,14,16,21H,11-13H2,1H3/q+1/t16-/m1/s1.
What are the key properties of (2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-phenylmethoxypropan-2-ol?
(2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-phenylmethoxypropan-2-ol has a molecular weight of 297.38 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 800596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).