1-(2-chloro-5-methylphenoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol

C19H22ClN2O2+ — CID 2885554

IUPAC1-(2-chloro-5-methylphenoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol
SMILESCc1ccc(Cl)c(OCC(O)Cn2c(C)[n+](C)c3ccccc32)c1
InChIInChI=1S/C19H22ClN2O2/c1-13-8-9-16(20)19(10-13)24-12-15(23)11-22-14(2)21(3)17-6-4-5-7-18(17)22/h4-10,15,23H,11-12H2,1-3H3/q+1
InChIKeyHIJSDTDPOQRQQG-UHFFFAOYSA-N
MW345.85 g/mol
LogP3.18
Rot. Bonds5

About 1-(2-chloro-5-methylphenoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol

1-(2-chloro-5-methylphenoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol (PubChem CID 2885554) has the molecular formula C19H22ClN2O2+ and a molecular weight of 345.85 g/mol. Its IUPAC name is 1-(2-chloro-5-methylphenoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(2-chloro-5-methylphenoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol
PubChem CID2885554
Molecular FormulaC19H22ClN2O2+
Molecular Weight345.85 g/mol
Exact Mass345.14
IUPAC Name1-(2-chloro-5-methylphenoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol
SMILESCc1ccc(Cl)c(OCC(O)Cn2c(C)[n+](C)c3ccccc32)c1
InChIInChI=1S/C19H22ClN2O2/c1-13-8-9-16(20)19(10-13)24-12-15(23)11-22-14(2)21(3)17-6-4-5-7-18(17)22/h4-10,15,23H,11-12H2,1-3H3/q+1
InChIKeyHIJSDTDPOQRQQG-UHFFFAOYSA-N
XLogP3.18
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 53.18
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

1-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 15992180
(2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-ol
CID 26741924
1-(2-chloro-5-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 2885248
1-cyclohexyloxy-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
CID 2885588
(2S)-1-(4-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 851132
1-(2-chloro-4-methylphenoxy)-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol
CID 138960959
1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 3144459
(2R)-1-(3-chlorophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 991941
(2R)-1-(2-chlorophenoxy)-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 877426
1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 2885214
(2R)-1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 709289
(2R)-1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-naphthalen-1-yloxypropan-2-ol
CID 991935

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methylphenoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol?
The IUPAC name of 1-(2-chloro-5-methylphenoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol (CID 2885554) is 1-(2-chloro-5-methylphenoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol.
What is the SMILES notation for 1-(2-chloro-5-methylphenoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol?
The canonical SMILES for 1-(2-chloro-5-methylphenoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol is Cc1ccc(Cl)c(OCC(O)Cn2c(C)[n+](C)c3ccccc32)c1.
What is the InChIKey of 1-(2-chloro-5-methylphenoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol?
The InChIKey is HIJSDTDPOQRQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN2O2/c1-13-8-9-16(20)19(10-13)24-12-15(23)11-22-14(2)21(3)17-6-4-5-7-18(17)22/h4-10,15,23H,11-12H2,1-3H3/q+1.
What are the key properties of 1-(2-chloro-5-methylphenoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol?
1-(2-chloro-5-methylphenoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol has a molecular weight of 345.85 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methylphenoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol is sourced from PubChem (CID 2885554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).