3-(3-methylbutyl)-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium

C20H25N2O+ — CID 4105712

IUPAC3-(3-methylbutyl)-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium
SMILESCc1ccc(OCc2[nH]c3ccccc3[n+]2CCC(C)C)cc1
InChIInChI=1S/C20H24N2O/c1-15(2)12-13-22-19-7-5-4-6-18(19)21-20(22)14-23-17-10-8-16(3)9-11-17/h4-11,15H,12-14H2,1-3H3/p+1
InChIKeyQUDBGQAFVPPQKV-UHFFFAOYSA-O
MW309.43 g/mol
LogP4.39
Rot. Bonds6

About 3-(3-methylbutyl)-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium

3-(3-methylbutyl)-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium (PubChem CID 4105712) has the molecular formula C20H25N2O+ and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-(3-methylbutyl)-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name3-(3-methylbutyl)-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium
PubChem CID4105712
Molecular FormulaC20H25N2O+
Molecular Weight309.43 g/mol
Exact Mass309.20
IUPAC Name3-(3-methylbutyl)-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium
SMILESCc1ccc(OCc2[nH]c3ccccc3[n+]2CCC(C)C)cc1
InChIInChI=1S/C20H24N2O/c1-15(2)12-13-22-19-7-5-4-6-18(19)21-20(22)14-23-17-10-8-16(3)9-11-17/h4-11,15H,12-14H2,1-3H3/p+1
InChIKeyQUDBGQAFVPPQKV-UHFFFAOYSA-O
XLogP4.39
TPSA28.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 54.39
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-(3-methylbutyl)-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium?
The IUPAC name of 3-(3-methylbutyl)-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium (CID 4105712) is 3-(3-methylbutyl)-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium.
What is the SMILES notation for 3-(3-methylbutyl)-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium?
The canonical SMILES for 3-(3-methylbutyl)-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium is Cc1ccc(OCc2[nH]c3ccccc3[n+]2CCC(C)C)cc1.
What is the InChIKey of 3-(3-methylbutyl)-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium?
The InChIKey is QUDBGQAFVPPQKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N2O/c1-15(2)12-13-22-19-7-5-4-6-18(19)21-20(22)14-23-17-10-8-16(3)9-11-17/h4-11,15H,12-14H2,1-3H3/p+1.
What are the key properties of 3-(3-methylbutyl)-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium?
3-(3-methylbutyl)-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium has a molecular weight of 309.43 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium is sourced from PubChem (CID 4105712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).