1-ethyl-3-(2-phenylethyl)-1,2-dihydrobenzimidazol-1-ium iodide

C17H21IN2 — CID 71375203

IUPAC1-ethyl-3-(2-phenylethyl)-1,2-dihydrobenzimidazol-1-ium iodide
SMILESCC[NH+]1CN(CCc2ccccc2)c2ccccc21.[I-]
InChIInChI=1S/C17H20N2.HI/c1-2-18-14-19(17-11-7-6-10-16(17)18)13-12-15-8-4-3-5-9-15;/h3-11H,2,12-14H2,1H3;1H
InChIKeyCALDPWNWHFRVGP-UHFFFAOYSA-N
MW380.27 g/mol
LogP-0.75
Rot. Bonds4

About 1-ethyl-3-(2-phenylethyl)-1,2-dihydrobenzimidazol-1-ium iodide

1-ethyl-3-(2-phenylethyl)-1,2-dihydrobenzimidazol-1-ium iodide (PubChem CID 71375203) has the molecular formula C17H21IN2 and a molecular weight of 380.27 g/mol. Its IUPAC name is 1-ethyl-3-(2-phenylethyl)-1,2-dihydrobenzimidazol-1-ium iodide.

Molecular Properties

Compound Name1-ethyl-3-(2-phenylethyl)-1,2-dihydrobenzimidazol-1-ium iodide
PubChem CID71375203
Molecular FormulaC17H21IN2
Molecular Weight380.27 g/mol
Exact Mass380.07
IUPAC Name1-ethyl-3-(2-phenylethyl)-1,2-dihydrobenzimidazol-1-ium iodide
SMILESCC[NH+]1CN(CCc2ccccc2)c2ccccc21.[I-]
InChIInChI=1S/C17H20N2.HI/c1-2-18-14-19(17-11-7-6-10-16(17)18)13-12-15-8-4-3-5-9-15;/h3-11H,2,12-14H2,1H3;1H
InChIKeyCALDPWNWHFRVGP-UHFFFAOYSA-N
XLogP-0.75
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-phenylethyl)-1,2-dihydrobenzimidazol-1-ium iodide?
The IUPAC name of 1-ethyl-3-(2-phenylethyl)-1,2-dihydrobenzimidazol-1-ium iodide (CID 71375203) is 1-ethyl-3-(2-phenylethyl)-1,2-dihydrobenzimidazol-1-ium iodide.
What is the SMILES notation for 1-ethyl-3-(2-phenylethyl)-1,2-dihydrobenzimidazol-1-ium iodide?
The canonical SMILES for 1-ethyl-3-(2-phenylethyl)-1,2-dihydrobenzimidazol-1-ium iodide is CC[NH+]1CN(CCc2ccccc2)c2ccccc21.[I-].
What is the InChIKey of 1-ethyl-3-(2-phenylethyl)-1,2-dihydrobenzimidazol-1-ium iodide?
The InChIKey is CALDPWNWHFRVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2.HI/c1-2-18-14-19(17-11-7-6-10-16(17)18)13-12-15-8-4-3-5-9-15;/h3-11H,2,12-14H2,1H3;1H.
What are the key properties of 1-ethyl-3-(2-phenylethyl)-1,2-dihydrobenzimidazol-1-ium iodide?
1-ethyl-3-(2-phenylethyl)-1,2-dihydrobenzimidazol-1-ium iodide has a molecular weight of 380.27 g/mol, XLogP of -0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-phenylethyl)-1,2-dihydrobenzimidazol-1-ium iodide is sourced from PubChem (CID 71375203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).