1-(2-chloro-5-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol

C20H24ClN2O2+ — CID 2885248

IUPAC1-(2-chloro-5-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol
SMILESCc1ccc(Cl)c(OCC(O)Cn2c[n+](C)c3cc(C)c(C)cc32)c1
InChIInChI=1S/C20H24ClN2O2/c1-13-5-6-17(21)20(7-13)25-11-16(24)10-23-12-22(4)18-8-14(2)15(3)9-19(18)23/h5-9,12,16,24H,10-11H2,1-4H3/q+1
InChIKeyVXPHDGLGODKJDT-UHFFFAOYSA-N
MW359.88 g/mol
LogP3.48
Rot. Bonds5

About 1-(2-chloro-5-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol

1-(2-chloro-5-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol (PubChem CID 2885248) has the molecular formula C20H24ClN2O2+ and a molecular weight of 359.88 g/mol. Its IUPAC name is 1-(2-chloro-5-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(2-chloro-5-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol
PubChem CID2885248
Molecular FormulaC20H24ClN2O2+
Molecular Weight359.88 g/mol
Exact Mass359.15
IUPAC Name1-(2-chloro-5-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol
SMILESCc1ccc(Cl)c(OCC(O)Cn2c[n+](C)c3cc(C)c(C)cc32)c1
InChIInChI=1S/C20H24ClN2O2/c1-13-5-6-17(21)20(7-13)25-11-16(24)10-23-12-22(4)18-8-14(2)15(3)9-19(18)23/h5-9,12,16,24H,10-11H2,1-4H3/q+1
InChIKeyVXPHDGLGODKJDT-UHFFFAOYSA-N
XLogP3.48
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 53.48
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-(2-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 800573
(2S)-1-(4-fluorophenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 806370
1-(2-chloro-5-methylphenoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 2885554
(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
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-(2,4-dichlorophenoxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
CID 51873051
(3R,4S)-1-[(2R)-3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-4-methylpiperidin-3-ol
CID 100895072
1-amino-3-(2-chloro-4,5-dimethylphenoxy)propan-2-ol
CID 59761773
1-[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one
CID 75504368
(2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-ol
CID 26741924

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol?
The IUPAC name of 1-(2-chloro-5-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol (CID 2885248) is 1-(2-chloro-5-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol.
What is the SMILES notation for 1-(2-chloro-5-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol?
The canonical SMILES for 1-(2-chloro-5-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol is Cc1ccc(Cl)c(OCC(O)Cn2c[n+](C)c3cc(C)c(C)cc32)c1.
What is the InChIKey of 1-(2-chloro-5-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol?
The InChIKey is VXPHDGLGODKJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN2O2/c1-13-5-6-17(21)20(7-13)25-11-16(24)10-23-12-22(4)18-8-14(2)15(3)9-19(18)23/h5-9,12,16,24H,10-11H2,1-4H3/q+1.
What are the key properties of 1-(2-chloro-5-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol?
1-(2-chloro-5-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol has a molecular weight of 359.88 g/mol, XLogP of 3.48, 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-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol is sourced from PubChem (CID 2885248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).