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

C19H23IN2O2 — CID 123132390

IUPAC1-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol iodide
SMILESCCn1c(C)[n+](CC(O)COc2ccccc2)c2ccccc21.[I-]
InChIInChI=1S/C19H23N2O2.HI/c1-3-20-15(2)21(19-12-8-7-11-18(19)20)13-16(22)14-23-17-9-5-4-6-10-17;/h4-12,16,22H,3,13-14H2,1-2H3;1H/q+1;/p-1
InChIKeyNIHOSQYBGBJDIZ-UHFFFAOYSA-M
MW438.31 g/mol
LogP-0.30
Rot. Bonds6

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

1-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol iodide (PubChem CID 123132390) has the molecular formula C19H23IN2O2 and a molecular weight of 438.31 g/mol. Its IUPAC name is 1-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol iodide.

Molecular Properties

Compound Name1-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol iodide
PubChem CID123132390
Molecular FormulaC19H23IN2O2
Molecular Weight438.31 g/mol
Exact Mass438.08
IUPAC Name1-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol iodide
SMILESCCn1c(C)[n+](CC(O)COc2ccccc2)c2ccccc21.[I-]
InChIInChI=1S/C19H23N2O2.HI/c1-3-20-15(2)21(19-12-8-7-11-18(19)20)13-16(22)14-23-17-9-5-4-6-10-17;/h4-12,16,22H,3,13-14H2,1-2H3;1H/q+1;/p-1
InChIKeyNIHOSQYBGBJDIZ-UHFFFAOYSA-M
XLogP-0.30
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 5-0.30
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

(2R)-1-(2,3-diethylbenzimidazol-1-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 806319
1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 4000409
(2S)-1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 6948125
1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 4161435
1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol iodide
CID 2885369
1-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-3-phenoxypropan-2-ol
CID 5128349
1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol chloride
CID 44662233
(2S)-1-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
CID 7093397
1-ethyl-3-(2-hydroxy-3-phenoxypropyl)benzimidazol-2-one
CID 53276332
1-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
CID 4982648
1-ethyl-3-(2-methoxyethyl)-2-methylbenzimidazol-3-ium
CID 153467496
2-[2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethoxy]ethanol
CID 153467521

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol iodide?
The IUPAC name of 1-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol iodide (CID 123132390) is 1-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol iodide.
What is the SMILES notation for 1-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol iodide?
The canonical SMILES for 1-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol iodide is CCn1c(C)[n+](CC(O)COc2ccccc2)c2ccccc21.[I-].
What is the InChIKey of 1-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol iodide?
The InChIKey is NIHOSQYBGBJDIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23N2O2.HI/c1-3-20-15(2)21(19-12-8-7-11-18(19)20)13-16(22)14-23-17-9-5-4-6-10-17;/h4-12,16,22H,3,13-14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol iodide?
1-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol iodide has a molecular weight of 438.31 g/mol, XLogP of -0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol iodide is sourced from PubChem (CID 123132390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).