1-(2-methoxyethyl)-5-methyl-3-propan-2-ylbenzimidazol-1-ium iodide

C14H21IN2O — CID 10606646

IUPAC1-(2-methoxyethyl)-5-methyl-3-propan-2-ylbenzimidazol-1-ium iodide
SMILESCOCC[n+]1cn(C(C)C)c2cc(C)ccc21.[I-]
InChIInChI=1S/C14H21N2O.HI/c1-11(2)16-10-15(7-8-17-4)13-6-5-12(3)9-14(13)16;/h5-6,9-11H,7-8H2,1-4H3;1H/q+1;/p-1
InChIKeySLNIBMMMHZTDNF-UHFFFAOYSA-M
MW360.24 g/mol
LogP-0.53
Rot. Bonds4

About 1-(2-methoxyethyl)-5-methyl-3-propan-2-ylbenzimidazol-1-ium iodide

1-(2-methoxyethyl)-5-methyl-3-propan-2-ylbenzimidazol-1-ium iodide (PubChem CID 10606646) has the molecular formula C14H21IN2O and a molecular weight of 360.24 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-5-methyl-3-propan-2-ylbenzimidazol-1-ium iodide.

Molecular Properties

Compound Name1-(2-methoxyethyl)-5-methyl-3-propan-2-ylbenzimidazol-1-ium iodide
PubChem CID10606646
Molecular FormulaC14H21IN2O
Molecular Weight360.24 g/mol
Exact Mass360.07
IUPAC Name1-(2-methoxyethyl)-5-methyl-3-propan-2-ylbenzimidazol-1-ium iodide
SMILESCOCC[n+]1cn(C(C)C)c2cc(C)ccc21.[I-]
InChIInChI=1S/C14H21N2O.HI/c1-11(2)16-10-15(7-8-17-4)13-6-5-12(3)9-14(13)16;/h5-6,9-11H,7-8H2,1-4H3;1H/q+1;/p-1
InChIKeySLNIBMMMHZTDNF-UHFFFAOYSA-M
XLogP-0.53
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-methoxyethyl)-5-methyl-3-propan-2-ylbenzimidazol-1-ium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzhydryl-3-(2-methoxyethyl)benzimidazol-3-ium chloride
CID 11234322
3-ethyl-1-[4-(3-ethyl-5-methylbenzimidazol-1-ium-1-yl)butyl]-5-methylbenzimidazol-1-ium
CID 11222632
2-chloro-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methylpyridin-1-ium iodide
CID 159458066
(1S)-1-[2-[2-(2-methoxyethoxy)ethoxy]-4-methylphenyl]ethanol
CID 78962768
1-[2-(2-methoxyethoxy)ethoxy]-2,4-dimethylbenzene
CID 64764967
1,3,5-trimethylbenzimidazol-1-ium
CID 125479666
1-methoxy-2-(2-methoxyethoxy)ethane;1,3-xylene
CID 69199580
1-[2-(3-methoxypropoxy)-5-methylphenyl]ethanol
CID 60925219
6-methyl-1-propan-2-yl-3-(pyrrolidin-1-ylmethyl)indole
CID 117185718
2-(methoxymethyl)-1,6-dimethylindole
CID 117185979
1-(1-methoxypropan-2-yl)-3-methylbenzene
CID 88998801
(1R)-1-[2-[2-(3-methoxypropoxy)ethoxy]-5-methylphenyl]ethanol
CID 103180545

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-5-methyl-3-propan-2-ylbenzimidazol-1-ium iodide?
The IUPAC name of 1-(2-methoxyethyl)-5-methyl-3-propan-2-ylbenzimidazol-1-ium iodide (CID 10606646) is 1-(2-methoxyethyl)-5-methyl-3-propan-2-ylbenzimidazol-1-ium iodide.
What is the SMILES notation for 1-(2-methoxyethyl)-5-methyl-3-propan-2-ylbenzimidazol-1-ium iodide?
The canonical SMILES for 1-(2-methoxyethyl)-5-methyl-3-propan-2-ylbenzimidazol-1-ium iodide is COCC[n+]1cn(C(C)C)c2cc(C)ccc21.[I-].
What is the InChIKey of 1-(2-methoxyethyl)-5-methyl-3-propan-2-ylbenzimidazol-1-ium iodide?
The InChIKey is SLNIBMMMHZTDNF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21N2O.HI/c1-11(2)16-10-15(7-8-17-4)13-6-5-12(3)9-14(13)16;/h5-6,9-11H,7-8H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-(2-methoxyethyl)-5-methyl-3-propan-2-ylbenzimidazol-1-ium iodide?
1-(2-methoxyethyl)-5-methyl-3-propan-2-ylbenzimidazol-1-ium iodide has a molecular weight of 360.24 g/mol, XLogP of -0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-5-methyl-3-propan-2-ylbenzimidazol-1-ium iodide is sourced from PubChem (CID 10606646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).