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

C19H22ClIN2O2 — CID 2885213

IUPAC1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
SMILESCCc1n(CC(O)COc2cccc(Cl)c2)c2ccccc2[n+]1C.[I-]
InChIInChI=1S/C19H22ClN2O2.HI/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;1H/q+1;/p-1
InChIKeyXUOGCMXLJZFVKG-UHFFFAOYSA-M
MW472.75 g/mol
LogP0.13
Rot. Bonds6

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

1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide (PubChem CID 2885213) has the molecular formula C19H22ClIN2O2 and a molecular weight of 472.75 g/mol. Its IUPAC name is 1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide.

Molecular Properties

Compound Name1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
PubChem CID2885213
Molecular FormulaC19H22ClIN2O2
Molecular Weight472.75 g/mol
Exact Mass472.04
IUPAC Name1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
SMILESCCc1n(CC(O)COc2cccc(Cl)c2)c2ccccc2[n+]1C.[I-]
InChIInChI=1S/C19H22ClN2O2.HI/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;1H/q+1;/p-1
InChIKeyXUOGCMXLJZFVKG-UHFFFAOYSA-M
XLogP0.13
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.75
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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-chlorophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 991941
1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 3149707
(2S)-1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-fluorophenoxy)propan-2-ol
CID 806367
1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol iodide
CID 2885369
1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 3144459
(2R)-1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-naphthalen-2-yloxypropan-2-ol
CID 991937
1-(3-ethyl-5-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
CID 2885465
1-(4-fluorophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
CID 146050933
(2S)-1-(4-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 851132
(2S)-1-(4-bromophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 1145516

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide?
The IUPAC name of 1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide (CID 2885213) is 1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide.
What is the SMILES notation for 1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide?
The canonical SMILES for 1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide is CCc1n(CC(O)COc2cccc(Cl)c2)c2ccccc2[n+]1C.[I-].
What is the InChIKey of 1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide?
The InChIKey is XUOGCMXLJZFVKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H22ClN2O2.HI/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;1H/q+1;/p-1.
What are the key properties of 1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide?
1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide has a molecular weight of 472.75 g/mol, XLogP of 0.13, 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 iodide is sourced from PubChem (CID 2885213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).