1-(2,6-dimethylphenoxy)-3-(3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide

C19H23IN2O2 — CID 126477001

IUPAC1-(2,6-dimethylphenoxy)-3-(3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
SMILESCc1cccc(C)c1OCC(O)Cn1c[n+](C)c2ccccc21.[I-]
InChIInChI=1S/C19H23N2O2.HI/c1-14-7-6-8-15(2)19(14)23-12-16(22)11-21-13-20(3)17-9-4-5-10-18(17)21;/h4-10,13,16,22H,11-12H2,1-3H3;1H/q+1;/p-1
InChIKeyOXCMIWDBXHRAMW-UHFFFAOYSA-M
MW438.31 g/mol
LogP-0.47
Rot. Bonds5

About 1-(2,6-dimethylphenoxy)-3-(3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide

1-(2,6-dimethylphenoxy)-3-(3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide (PubChem CID 126477001) has the molecular formula C19H23IN2O2 and a molecular weight of 438.31 g/mol. Its IUPAC name is 1-(2,6-dimethylphenoxy)-3-(3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide.

Molecular Properties

Compound Name1-(2,6-dimethylphenoxy)-3-(3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
PubChem CID126477001
Molecular FormulaC19H23IN2O2
Molecular Weight438.31 g/mol
Exact Mass438.08
IUPAC Name1-(2,6-dimethylphenoxy)-3-(3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
SMILESCc1cccc(C)c1OCC(O)Cn1c[n+](C)c2ccccc21.[I-]
InChIInChI=1S/C19H23N2O2.HI/c1-14-7-6-8-15(2)19(14)23-12-16(22)11-21-13-20(3)17-9-4-5-10-18(17)21;/h4-10,13,16,22H,11-12H2,1-3H3;1H/q+1;/p-1
InChIKeyOXCMIWDBXHRAMW-UHFFFAOYSA-M
XLogP-0.47
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 5-0.47
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenoxy)-3-(3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide?
The IUPAC name of 1-(2,6-dimethylphenoxy)-3-(3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide (CID 126477001) is 1-(2,6-dimethylphenoxy)-3-(3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide.
What is the SMILES notation for 1-(2,6-dimethylphenoxy)-3-(3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide?
The canonical SMILES for 1-(2,6-dimethylphenoxy)-3-(3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide is Cc1cccc(C)c1OCC(O)Cn1c[n+](C)c2ccccc21.[I-].
What is the InChIKey of 1-(2,6-dimethylphenoxy)-3-(3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide?
The InChIKey is OXCMIWDBXHRAMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23N2O2.HI/c1-14-7-6-8-15(2)19(14)23-12-16(22)11-21-13-20(3)17-9-4-5-10-18(17)21;/h4-10,13,16,22H,11-12H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(2,6-dimethylphenoxy)-3-(3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide?
1-(2,6-dimethylphenoxy)-3-(3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide has a molecular weight of 438.31 g/mol, XLogP of -0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenoxy)-3-(3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide is sourced from PubChem (CID 126477001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).