(2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-naphthalen-1-yloxypropan-2-ol

C21H21N2O2+ — CID 40503008

IUPAC(2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-naphthalen-1-yloxypropan-2-ol
SMILESC[n+]1cn(C[C@@H](O)COc2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C21H21N2O2/c1-22-15-23(20-11-5-4-10-19(20)22)13-17(24)14-25-21-12-6-8-16-7-2-3-9-18(16)21/h2-12,15,17,24H,13-14H2,1H3/q+1/t17-/m1/s1
InChIKeyGSXLDFWCFBUJTN-QGZVFWFLSA-N
MW333.41 g/mol
LogP3.06
Rot. Bonds5

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

(2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-naphthalen-1-yloxypropan-2-ol (PubChem CID 40503008) has the molecular formula C21H21N2O2+ and a molecular weight of 333.41 g/mol. Its IUPAC name is (2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-naphthalen-1-yloxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-naphthalen-1-yloxypropan-2-ol
PubChem CID40503008
Molecular FormulaC21H21N2O2+
Molecular Weight333.41 g/mol
Exact Mass333.16
IUPAC Name(2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-naphthalen-1-yloxypropan-2-ol
SMILESC[n+]1cn(C[C@@H](O)COc2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C21H21N2O2/c1-22-15-23(20-11-5-4-10-19(20)22)13-17(24)14-25-21-12-6-8-16-7-2-3-9-18(16)21/h2-12,15,17,24H,13-14H2,1H3/q+1/t17-/m1/s1
InChIKeyGSXLDFWCFBUJTN-QGZVFWFLSA-N
XLogP3.06
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.06
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
1-(2,6-dimethylphenoxy)-3-(3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
CID 126477001
(2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 892705
(2R)-1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-naphthalen-1-yloxypropan-2-ol
CID 991935
(2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-phenylmethoxypropan-2-ol
CID 800596
(2S)-1-(2-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 800573
1-ethyl-3-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]benzimidazol-2-one
CID 52566005
1-naphthalen-1-yloxy-3-(2-propylimidazol-1-yl)propan-2-ol
CID 109411288
1-naphthalen-1-yloxy-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 14556459
3-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-1,3-thiazolidine-2,4-dione
CID 2309613
4-amino-1-naphthalen-1-yloxybutan-2-ol
CID 86215876
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-naphthalen-1-yloxypropan-2-ol;dihydrochloride
CID 45283774

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-naphthalen-1-yloxypropan-2-ol?
The IUPAC name of (2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-naphthalen-1-yloxypropan-2-ol (CID 40503008) is (2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-naphthalen-1-yloxypropan-2-ol.
What is the SMILES notation for (2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-naphthalen-1-yloxypropan-2-ol?
The canonical SMILES for (2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-naphthalen-1-yloxypropan-2-ol is C[n+]1cn(C[C@@H](O)COc2cccc3ccccc23)c2ccccc21.
What is the InChIKey of (2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-naphthalen-1-yloxypropan-2-ol?
The InChIKey is GSXLDFWCFBUJTN-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21N2O2/c1-22-15-23(20-11-5-4-10-19(20)22)13-17(24)14-25-21-12-6-8-16-7-2-3-9-18(16)21/h2-12,15,17,24H,13-14H2,1H3/q+1/t17-/m1/s1.
What are the key properties of (2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-naphthalen-1-yloxypropan-2-ol?
(2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-naphthalen-1-yloxypropan-2-ol has a molecular weight of 333.41 g/mol, XLogP of 3.06, 5 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-naphthalen-1-yloxypropan-2-ol is sourced from PubChem (CID 40503008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).