1-[4-[3-(3-ethyl-5,6-dimethylbenzimidazol-1-ium-1-yl)-2-hydroxypropoxy]phenyl]ethanone

C22H27N2O3+ — CID 3149701

IUPAC1-[4-[3-(3-ethyl-5,6-dimethylbenzimidazol-1-ium-1-yl)-2-hydroxypropoxy]phenyl]ethanone
SMILESCCn1c[n+](CC(O)COc2ccc(C(C)=O)cc2)c2cc(C)c(C)cc21
InChIInChI=1S/C22H27N2O3/c1-5-23-14-24(22-11-16(3)15(2)10-21(22)23)12-19(26)13-27-20-8-6-18(7-9-20)17(4)25/h6-11,14,19,26H,5,12-13H2,1-4H3/q+1
InChIKeyVVNOQFWCYCDQMU-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.21
Rot. Bonds7

About 1-[4-[3-(3-ethyl-5,6-dimethylbenzimidazol-1-ium-1-yl)-2-hydroxypropoxy]phenyl]ethanone

1-[4-[3-(3-ethyl-5,6-dimethylbenzimidazol-1-ium-1-yl)-2-hydroxypropoxy]phenyl]ethanone (PubChem CID 3149701) has the molecular formula C22H27N2O3+ and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-[4-[3-(3-ethyl-5,6-dimethylbenzimidazol-1-ium-1-yl)-2-hydroxypropoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(3-ethyl-5,6-dimethylbenzimidazol-1-ium-1-yl)-2-hydroxypropoxy]phenyl]ethanone
PubChem CID3149701
Molecular FormulaC22H27N2O3+
Molecular Weight367.47 g/mol
Exact Mass367.20
IUPAC Name1-[4-[3-(3-ethyl-5,6-dimethylbenzimidazol-1-ium-1-yl)-2-hydroxypropoxy]phenyl]ethanone
SMILESCCn1c[n+](CC(O)COc2ccc(C(C)=O)cc2)c2cc(C)c(C)cc21
InChIInChI=1S/C22H27N2O3/c1-5-23-14-24(22-11-16(3)15(2)10-21(22)23)12-19(26)13-27-20-8-6-18(7-9-20)17(4)25/h6-11,14,19,26H,5,12-13H2,1-4H3/q+1
InChIKeyVVNOQFWCYCDQMU-UHFFFAOYSA-N
XLogP3.21
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 17472921
1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol
CID 3149673
(2S)-1-(4-fluorophenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 806370
1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol iodide
CID 126477795
1-[4-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
CID 25352629
1-[4-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 4227652
1-[4-[3-(4-chlorophenoxy)-2-hydroxypropoxy]phenyl]ethanone
CID 11255678
4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzamide
CID 109415206
1-[4-(2-methylpropoxy)phenyl]ethanone
CID 2063678
1-[3-(4-acetylphenoxy)-2-hydroxypropyl]-3-methylbenzimidazol-2-one
CID 42890527
1-[4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 799262
1-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone;hydrochloride
CID 16806994

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-ethyl-5,6-dimethylbenzimidazol-1-ium-1-yl)-2-hydroxypropoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[3-(3-ethyl-5,6-dimethylbenzimidazol-1-ium-1-yl)-2-hydroxypropoxy]phenyl]ethanone (CID 3149701) is 1-[4-[3-(3-ethyl-5,6-dimethylbenzimidazol-1-ium-1-yl)-2-hydroxypropoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(3-ethyl-5,6-dimethylbenzimidazol-1-ium-1-yl)-2-hydroxypropoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-(3-ethyl-5,6-dimethylbenzimidazol-1-ium-1-yl)-2-hydroxypropoxy]phenyl]ethanone is CCn1c[n+](CC(O)COc2ccc(C(C)=O)cc2)c2cc(C)c(C)cc21.
What is the InChIKey of 1-[4-[3-(3-ethyl-5,6-dimethylbenzimidazol-1-ium-1-yl)-2-hydroxypropoxy]phenyl]ethanone?
The InChIKey is VVNOQFWCYCDQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N2O3/c1-5-23-14-24(22-11-16(3)15(2)10-21(22)23)12-19(26)13-27-20-8-6-18(7-9-20)17(4)25/h6-11,14,19,26H,5,12-13H2,1-4H3/q+1.
What are the key properties of 1-[4-[3-(3-ethyl-5,6-dimethylbenzimidazol-1-ium-1-yl)-2-hydroxypropoxy]phenyl]ethanone?
1-[4-[3-(3-ethyl-5,6-dimethylbenzimidazol-1-ium-1-yl)-2-hydroxypropoxy]phenyl]ethanone has a molecular weight of 367.47 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-ethyl-5,6-dimethylbenzimidazol-1-ium-1-yl)-2-hydroxypropoxy]phenyl]ethanone is sourced from PubChem (CID 3149701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).