1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol iodide

C19H23IN2O3 — CID 126477795

IUPAC1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol iodide
SMILESCCn1c[n+](CC(O)COc2cccc(OC)c2)c2ccccc21.[I-]
InChIInChI=1S/C19H23N2O3.HI/c1-3-20-14-21(19-10-5-4-9-18(19)20)12-15(22)13-24-17-8-6-7-16(11-17)23-2;/h4-11,14-15,22H,3,12-13H2,1-2H3;1H/q+1;/p-1
InChIKeyOLXRBEWAOZRPEY-UHFFFAOYSA-M
MW454.31 g/mol
LogP-0.60
Rot. Bonds7

About 1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol iodide

1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol iodide (PubChem CID 126477795) has the molecular formula C19H23IN2O3 and a molecular weight of 454.31 g/mol. Its IUPAC name is 1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol iodide.

Molecular Properties

Compound Name1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol iodide
PubChem CID126477795
Molecular FormulaC19H23IN2O3
Molecular Weight454.31 g/mol
Exact Mass454.08
IUPAC Name1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol iodide
SMILESCCn1c[n+](CC(O)COc2cccc(OC)c2)c2ccccc21.[I-]
InChIInChI=1S/C19H23N2O3.HI/c1-3-20-14-21(19-10-5-4-9-18(19)20)12-15(22)13-24-17-8-6-7-16(11-17)23-2;/h4-11,14-15,22H,3,12-13H2,1-2H3;1H/q+1;/p-1
InChIKeyOLXRBEWAOZRPEY-UHFFFAOYSA-M
XLogP-0.60
TPSA47.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethylbenzimidazol-1-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol
CID 3149673
1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 3149707
(2R)-1-(benzotriazol-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 769663
1-[4-[3-(3-ethyl-5,6-dimethylbenzimidazol-1-ium-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 3149701
1-iodo-3-(3-methoxyphenoxy)propan-2-ol
CID 86028408
(2R)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 737489
1-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol iodide
CID 123132390
1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 4000409
1-(3-methoxyphenoxy)-5-methylhexan-2-ol
CID 157099262
1-(3-aminophenoxy)-3-(3-methoxyphenoxy)propan-2-ol
CID 62269535
1-butyl-3-[(3-methoxyphenyl)methyl]benzimidazol-3-ium chloride
CID 66554090
3-(3-ethylbenzimidazol-1-ium-1-yl)propan-1-ol bromide
CID 89440320

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol iodide?
The IUPAC name of 1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol iodide (CID 126477795) is 1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol iodide.
What is the SMILES notation for 1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol iodide?
The canonical SMILES for 1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol iodide is CCn1c[n+](CC(O)COc2cccc(OC)c2)c2ccccc21.[I-].
What is the InChIKey of 1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol iodide?
The InChIKey is OLXRBEWAOZRPEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23N2O3.HI/c1-3-20-14-21(19-10-5-4-9-18(19)20)12-15(22)13-24-17-8-6-7-16(11-17)23-2;/h4-11,14-15,22H,3,12-13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol iodide?
1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol iodide has a molecular weight of 454.31 g/mol, XLogP of -0.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol iodide is sourced from PubChem (CID 126477795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).