2-(phenoxymethyl)-3-prop-2-enyl-1H-benzimidazol-3-ium

C17H17N2O+ — CID 3629635

IUPAC2-(phenoxymethyl)-3-prop-2-enyl-1H-benzimidazol-3-ium
SMILESC=CC[n+]1c(COc2ccccc2)[nH]c2ccccc21
InChIInChI=1S/C17H16N2O/c1-2-12-19-16-11-7-6-10-15(16)18-17(19)13-20-14-8-4-3-5-9-14/h2-11H,1,12-13H2/p+1
InChIKeyFUAYEDDOAXHBOY-UHFFFAOYSA-O
MW265.34 g/mol
LogP3.22
Rot. Bonds5

About 2-(phenoxymethyl)-3-prop-2-enyl-1H-benzimidazol-3-ium

2-(phenoxymethyl)-3-prop-2-enyl-1H-benzimidazol-3-ium (PubChem CID 3629635) has the molecular formula C17H17N2O+ and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-(phenoxymethyl)-3-prop-2-enyl-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name2-(phenoxymethyl)-3-prop-2-enyl-1H-benzimidazol-3-ium
PubChem CID3629635
Molecular FormulaC17H17N2O+
Molecular Weight265.34 g/mol
Exact Mass265.13
IUPAC Name2-(phenoxymethyl)-3-prop-2-enyl-1H-benzimidazol-3-ium
SMILESC=CC[n+]1c(COc2ccccc2)[nH]c2ccccc21
InChIInChI=1S/C17H16N2O/c1-2-12-19-16-11-7-6-10-15(16)18-17(19)13-20-14-8-4-3-5-9-14/h2-11H,1,12-13H2/p+1
InChIKeyFUAYEDDOAXHBOY-UHFFFAOYSA-O
XLogP3.22
TPSA28.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(phenoxymethyl)-3-prop-2-enyl-1H-benzimidazol-3-ium?
The IUPAC name of 2-(phenoxymethyl)-3-prop-2-enyl-1H-benzimidazol-3-ium (CID 3629635) is 2-(phenoxymethyl)-3-prop-2-enyl-1H-benzimidazol-3-ium.
What is the SMILES notation for 2-(phenoxymethyl)-3-prop-2-enyl-1H-benzimidazol-3-ium?
The canonical SMILES for 2-(phenoxymethyl)-3-prop-2-enyl-1H-benzimidazol-3-ium is C=CC[n+]1c(COc2ccccc2)[nH]c2ccccc21.
What is the InChIKey of 2-(phenoxymethyl)-3-prop-2-enyl-1H-benzimidazol-3-ium?
The InChIKey is FUAYEDDOAXHBOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16N2O/c1-2-12-19-16-11-7-6-10-15(16)18-17(19)13-20-14-8-4-3-5-9-14/h2-11H,1,12-13H2/p+1.
What are the key properties of 2-(phenoxymethyl)-3-prop-2-enyl-1H-benzimidazol-3-ium?
2-(phenoxymethyl)-3-prop-2-enyl-1H-benzimidazol-3-ium has a molecular weight of 265.34 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenoxymethyl)-3-prop-2-enyl-1H-benzimidazol-3-ium is sourced from PubChem (CID 3629635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).