3-(2-methylpropyl)-2-(naphthalen-2-yloxymethyl)-1H-benzimidazol-3-ium

C22H23N2O+ — CID 4740083

IUPAC3-(2-methylpropyl)-2-(naphthalen-2-yloxymethyl)-1H-benzimidazol-3-ium
SMILESCC(C)C[n+]1c(COc2ccc3ccccc3c2)[nH]c2ccccc21
InChIInChI=1S/C22H22N2O/c1-16(2)14-24-21-10-6-5-9-20(21)23-22(24)15-25-19-12-11-17-7-3-4-8-18(17)13-19/h3-13,16H,14-15H2,1-2H3/p+1
InChIKeyHYPVOCJEGIIMFA-UHFFFAOYSA-O
MW331.44 g/mol
LogP4.84
Rot. Bonds5

About 3-(2-methylpropyl)-2-(naphthalen-2-yloxymethyl)-1H-benzimidazol-3-ium

3-(2-methylpropyl)-2-(naphthalen-2-yloxymethyl)-1H-benzimidazol-3-ium (PubChem CID 4740083) has the molecular formula C22H23N2O+ and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-(2-methylpropyl)-2-(naphthalen-2-yloxymethyl)-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name3-(2-methylpropyl)-2-(naphthalen-2-yloxymethyl)-1H-benzimidazol-3-ium
PubChem CID4740083
Molecular FormulaC22H23N2O+
Molecular Weight331.44 g/mol
Exact Mass331.18
IUPAC Name3-(2-methylpropyl)-2-(naphthalen-2-yloxymethyl)-1H-benzimidazol-3-ium
SMILESCC(C)C[n+]1c(COc2ccc3ccccc3c2)[nH]c2ccccc21
InChIInChI=1S/C22H22N2O/c1-16(2)14-24-21-10-6-5-9-20(21)23-22(24)15-25-19-12-11-17-7-3-4-8-18(17)13-19/h3-13,16H,14-15H2,1-2H3/p+1
InChIKeyHYPVOCJEGIIMFA-UHFFFAOYSA-O
XLogP4.84
TPSA28.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(2-methylpropyl)-2-(naphthalen-2-yloxymethyl)-1H-benzimidazol-3-ium?
The IUPAC name of 3-(2-methylpropyl)-2-(naphthalen-2-yloxymethyl)-1H-benzimidazol-3-ium (CID 4740083) is 3-(2-methylpropyl)-2-(naphthalen-2-yloxymethyl)-1H-benzimidazol-3-ium.
What is the SMILES notation for 3-(2-methylpropyl)-2-(naphthalen-2-yloxymethyl)-1H-benzimidazol-3-ium?
The canonical SMILES for 3-(2-methylpropyl)-2-(naphthalen-2-yloxymethyl)-1H-benzimidazol-3-ium is CC(C)C[n+]1c(COc2ccc3ccccc3c2)[nH]c2ccccc21.
What is the InChIKey of 3-(2-methylpropyl)-2-(naphthalen-2-yloxymethyl)-1H-benzimidazol-3-ium?
The InChIKey is HYPVOCJEGIIMFA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22N2O/c1-16(2)14-24-21-10-6-5-9-20(21)23-22(24)15-25-19-12-11-17-7-3-4-8-18(17)13-19/h3-13,16H,14-15H2,1-2H3/p+1.
What are the key properties of 3-(2-methylpropyl)-2-(naphthalen-2-yloxymethyl)-1H-benzimidazol-3-ium?
3-(2-methylpropyl)-2-(naphthalen-2-yloxymethyl)-1H-benzimidazol-3-ium has a molecular weight of 331.44 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-2-(naphthalen-2-yloxymethyl)-1H-benzimidazol-3-ium is sourced from PubChem (CID 4740083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).