3-(3-phenylprop-2-enyl)-2-propan-2-yl-1H-benzimidazol-3-ium

C19H21N2+ — CID 4747164

IUPAC3-(3-phenylprop-2-enyl)-2-propan-2-yl-1H-benzimidazol-3-ium
SMILESCC(C)c1[nH]c2ccccc2[n+]1CC=Cc1ccccc1
InChIInChI=1S/C19H20N2/c1-15(2)19-20-17-12-6-7-13-18(17)21(19)14-8-11-16-9-4-3-5-10-16/h3-13,15H,14H2,1-2H3/p+1
InChIKeyASDQESNFFTVZAE-UHFFFAOYSA-O
MW277.39 g/mol
LogP4.29
Rot. Bonds4

About 3-(3-phenylprop-2-enyl)-2-propan-2-yl-1H-benzimidazol-3-ium

3-(3-phenylprop-2-enyl)-2-propan-2-yl-1H-benzimidazol-3-ium (PubChem CID 4747164) has the molecular formula C19H21N2+ and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-(3-phenylprop-2-enyl)-2-propan-2-yl-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name3-(3-phenylprop-2-enyl)-2-propan-2-yl-1H-benzimidazol-3-ium
PubChem CID4747164
Molecular FormulaC19H21N2+
Molecular Weight277.39 g/mol
Exact Mass277.17
IUPAC Name3-(3-phenylprop-2-enyl)-2-propan-2-yl-1H-benzimidazol-3-ium
SMILESCC(C)c1[nH]c2ccccc2[n+]1CC=Cc1ccccc1
InChIInChI=1S/C19H20N2/c1-15(2)19-20-17-12-6-7-13-18(17)21(19)14-8-11-16-9-4-3-5-10-16/h3-13,15H,14H2,1-2H3/p+1
InChIKeyASDQESNFFTVZAE-UHFFFAOYSA-O
XLogP4.29
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylprop-2-enyl)-2-propan-2-yl-1H-benzimidazol-3-ium?
The IUPAC name of 3-(3-phenylprop-2-enyl)-2-propan-2-yl-1H-benzimidazol-3-ium (CID 4747164) is 3-(3-phenylprop-2-enyl)-2-propan-2-yl-1H-benzimidazol-3-ium.
What is the SMILES notation for 3-(3-phenylprop-2-enyl)-2-propan-2-yl-1H-benzimidazol-3-ium?
The canonical SMILES for 3-(3-phenylprop-2-enyl)-2-propan-2-yl-1H-benzimidazol-3-ium is CC(C)c1[nH]c2ccccc2[n+]1CC=Cc1ccccc1.
What is the InChIKey of 3-(3-phenylprop-2-enyl)-2-propan-2-yl-1H-benzimidazol-3-ium?
The InChIKey is ASDQESNFFTVZAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N2/c1-15(2)19-20-17-12-6-7-13-18(17)21(19)14-8-11-16-9-4-3-5-10-16/h3-13,15H,14H2,1-2H3/p+1.
What are the key properties of 3-(3-phenylprop-2-enyl)-2-propan-2-yl-1H-benzimidazol-3-ium?
3-(3-phenylprop-2-enyl)-2-propan-2-yl-1H-benzimidazol-3-ium has a molecular weight of 277.39 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylprop-2-enyl)-2-propan-2-yl-1H-benzimidazol-3-ium is sourced from PubChem (CID 4747164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).