2-tert-butyl-3-phenyl-1H-benzimidazol-3-ium

C17H19N2+ — CID 140853332

IUPAC2-tert-butyl-3-phenyl-1H-benzimidazol-3-ium
SMILESCC(C)(C)c1[nH]c2ccccc2[n+]1-c1ccccc1
InChIInChI=1S/C17H18N2/c1-17(2,3)16-18-14-11-7-8-12-15(14)19(16)13-9-5-4-6-10-13/h4-12H,1-3H3/p+1
InChIKeyNAQLSPXMHIXOBA-UHFFFAOYSA-O
MW251.35 g/mol
LogP3.74
Rot. Bonds1

About 2-tert-butyl-3-phenyl-1H-benzimidazol-3-ium

2-tert-butyl-3-phenyl-1H-benzimidazol-3-ium (PubChem CID 140853332) has the molecular formula C17H19N2+ and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-tert-butyl-3-phenyl-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name2-tert-butyl-3-phenyl-1H-benzimidazol-3-ium
PubChem CID140853332
Molecular FormulaC17H19N2+
Molecular Weight251.35 g/mol
Exact Mass251.15
IUPAC Name2-tert-butyl-3-phenyl-1H-benzimidazol-3-ium
SMILESCC(C)(C)c1[nH]c2ccccc2[n+]1-c1ccccc1
InChIInChI=1S/C17H18N2/c1-17(2,3)16-18-14-11-7-8-12-15(14)19(16)13-9-5-4-6-10-13/h4-12H,1-3H3/p+1
InChIKeyNAQLSPXMHIXOBA-UHFFFAOYSA-O
XLogP3.74
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.74
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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Related Compounds

5,10-diphenylphenazine-5,10-diium
CID 72766780
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CID 91248582
3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium
CID 153001026
2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]acetic acid
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CID 123434309
2-tert-butyl-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium
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2-methyl-3-phenyl-1,3-benzothiazol-3-ium chloride
CID 159728385
2-benzyl-3-ethyl-1H-benzimidazol-3-ium
CID 5212217
2-[2-(1H-benzimidazol-2-yl)propan-2-yl]-1H-benzimidazole
CID 66628016
3-iodo-1H-benzimidazol-3-ium-2-ol
CID 148973640
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CID 4745515

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-phenyl-1H-benzimidazol-3-ium?
The IUPAC name of 2-tert-butyl-3-phenyl-1H-benzimidazol-3-ium (CID 140853332) is 2-tert-butyl-3-phenyl-1H-benzimidazol-3-ium.
What is the SMILES notation for 2-tert-butyl-3-phenyl-1H-benzimidazol-3-ium?
The canonical SMILES for 2-tert-butyl-3-phenyl-1H-benzimidazol-3-ium is CC(C)(C)c1[nH]c2ccccc2[n+]1-c1ccccc1.
What is the InChIKey of 2-tert-butyl-3-phenyl-1H-benzimidazol-3-ium?
The InChIKey is NAQLSPXMHIXOBA-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18N2/c1-17(2,3)16-18-14-11-7-8-12-15(14)19(16)13-9-5-4-6-10-13/h4-12H,1-3H3/p+1.
What are the key properties of 2-tert-butyl-3-phenyl-1H-benzimidazol-3-ium?
2-tert-butyl-3-phenyl-1H-benzimidazol-3-ium has a molecular weight of 251.35 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-phenyl-1H-benzimidazol-3-ium is sourced from PubChem (CID 140853332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).