1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-1-ium

C20H25N2O+ — CID 155616345

IUPAC1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-1-ium
SMILESCC(C)c1ccccc1Oc1n(C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C20H25N2O/c1-14(2)16-10-6-9-13-19(16)23-20-21(5)17-11-7-8-12-18(17)22(20)15(3)4/h6-15H,1-5H3/q+1
InChIKeyMDNIYPJECNVIIG-UHFFFAOYSA-N
MW309.43 g/mol
LogP4.96
Rot. Bonds4

About 1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-1-ium

1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-1-ium (PubChem CID 155616345) has the molecular formula C20H25N2O+ and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-1-ium
PubChem CID155616345
Molecular FormulaC20H25N2O+
Molecular Weight309.43 g/mol
Exact Mass309.20
IUPAC Name1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-1-ium
SMILESCC(C)c1ccccc1Oc1n(C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C20H25N2O/c1-14(2)16-10-6-9-13-19(16)23-20-21(5)17-11-7-8-12-18(17)22(20)15(3)4/h6-15H,1-5H3/q+1
InChIKeyMDNIYPJECNVIIG-UHFFFAOYSA-N
XLogP4.96
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-1-ium?
The IUPAC name of 1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-1-ium (CID 155616345) is 1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-1-ium.
What is the SMILES notation for 1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-1-ium?
The canonical SMILES for 1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-1-ium is CC(C)c1ccccc1Oc1n(C(C)C)c2ccccc2[n+]1C.
What is the InChIKey of 1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-1-ium?
The InChIKey is MDNIYPJECNVIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N2O/c1-14(2)16-10-6-9-13-19(16)23-20-21(5)17-11-7-8-12-18(17)22(20)15(3)4/h6-15H,1-5H3/q+1.
What are the key properties of 1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-1-ium?
1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-1-ium has a molecular weight of 309.43 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-1-ium is sourced from PubChem (CID 155616345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).