1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol

C19H22ClN2O2+ — CID 2885214

IUPAC1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol
SMILESCCc1n(CC(O)COc2cccc(Cl)c2)c2ccccc2[n+]1C
InChIInChI=1S/C19H22ClN2O2/c1-3-19-21(2)17-9-4-5-10-18(17)22(19)12-15(23)13-24-16-8-6-7-14(20)11-16/h4-11,15,23H,3,12-13H2,1-2H3/q+1
InChIKeyDQRRWYYIMWPXJC-UHFFFAOYSA-N
MW345.85 g/mol
LogP3.12
Rot. Bonds6

About 1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol

1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol (PubChem CID 2885214) has the molecular formula C19H22ClN2O2+ and a molecular weight of 345.85 g/mol. Its IUPAC name is 1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol
PubChem CID2885214
Molecular FormulaC19H22ClN2O2+
Molecular Weight345.85 g/mol
Exact Mass345.14
IUPAC Name1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol
SMILESCCc1n(CC(O)COc2cccc(Cl)c2)c2ccccc2[n+]1C
InChIInChI=1S/C19H22ClN2O2/c1-3-19-21(2)17-9-4-5-10-18(17)22(19)12-15(23)13-24-16-8-6-7-14(20)11-16/h4-11,15,23H,3,12-13H2,1-2H3/q+1
InChIKeyDQRRWYYIMWPXJC-UHFFFAOYSA-N
XLogP3.12
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 53.12
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol?
The IUPAC name of 1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol (CID 2885214) is 1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol.
What is the SMILES notation for 1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol?
The canonical SMILES for 1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol is CCc1n(CC(O)COc2cccc(Cl)c2)c2ccccc2[n+]1C.
What is the InChIKey of 1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol?
The InChIKey is DQRRWYYIMWPXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN2O2/c1-3-19-21(2)17-9-4-5-10-18(17)22(19)12-15(23)13-24-16-8-6-7-14(20)11-16/h4-11,15,23H,3,12-13H2,1-2H3/q+1.
What are the key properties of 1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol?
1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol has a molecular weight of 345.85 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol is sourced from PubChem (CID 2885214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).