(2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol

C18H21N2O2+ — CID 892705

IUPAC(2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OC[C@@H](O)Cn2c[n+](C)c3ccccc32)cc1
InChIInChI=1S/C18H21N2O2/c1-14-7-9-16(10-8-14)22-12-15(21)11-20-13-19(2)17-5-3-4-6-18(17)20/h3-10,13,15,21H,11-12H2,1-2H3/q+1/t15-/m0/s1
InChIKeyRJUAOUKDLSIRGA-HNNXBMFYSA-N
MW297.38 g/mol
LogP2.21
Rot. Bonds5

About (2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol

(2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol (PubChem CID 892705) 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-(4-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol
PubChem CID892705
Molecular FormulaC18H21N2O2+
Molecular Weight297.38 g/mol
Exact Mass297.16
IUPAC Name(2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OC[C@@H](O)Cn2c[n+](C)c3ccccc32)cc1
InChIInChI=1S/C18H21N2O2/c1-14-7-9-16(10-8-14)22-12-15(21)11-20-13-19(2)17-5-3-4-6-18(17)20/h3-10,13,15,21H,11-12H2,1-2H3/q+1/t15-/m0/s1
InChIKeyRJUAOUKDLSIRGA-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-(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
(2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-naphthalen-1-yloxypropan-2-ol
CID 40503008
(2R)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-phenylmethoxypropan-2-ol
CID 800596
(2S)-1-(4-fluorophenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 806370
(2S)-1-(2-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 800573
(2S)-1-(4-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 851132
1-(2-chloro-5-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 2885248
1-(2-imino-3-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 2947210
(2R)-1-(2-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 2062293
1-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-3-phenoxypropan-2-ol
CID 5128349
(2R)-1-(2,3-diethylbenzimidazol-1-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 806319

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol (CID 892705) is (2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol is Cc1ccc(OC[C@@H](O)Cn2c[n+](C)c3ccccc32)cc1.
What is the InChIKey of (2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol?
The InChIKey is RJUAOUKDLSIRGA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N2O2/c1-14-7-9-16(10-8-14)22-12-15(21)11-20-13-19(2)17-5-3-4-6-18(17)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-(4-methylphenoxy)propan-2-ol?
(2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(4-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-(4-methylphenoxy)propan-2-ol is sourced from PubChem (CID 892705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).