1-tert-butyl-3-[6-(3-tert-butylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium

C27H31N5+2 — CID 102259183

IUPAC1-tert-butyl-3-[6-(3-tert-butylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium
SMILESCC(C)(C)[n+]1cn(-c2cccc(-n3c[n+](C(C)(C)C)c4ccccc43)n2)c2ccccc21
InChIInChI=1S/C27H31N5/c1-26(2,3)31-18-29(20-12-7-9-14-22(20)31)24-16-11-17-25(28-24)30-19-32(27(4,5)6)23-15-10-8-13-21(23)30/h7-19H,1-6H3/q+2
InChIKeyJIHSERLQBXGLAC-UHFFFAOYSA-N
MW425.58 g/mol
LogP5.05
Rot. Bonds2

About 1-tert-butyl-3-[6-(3-tert-butylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium

1-tert-butyl-3-[6-(3-tert-butylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium (PubChem CID 102259183) has the molecular formula C27H31N5+2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 1-tert-butyl-3-[6-(3-tert-butylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium.

Molecular Properties

Compound Name1-tert-butyl-3-[6-(3-tert-butylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium
PubChem CID102259183
Molecular FormulaC27H31N5+2
Molecular Weight425.58 g/mol
Exact Mass425.26
IUPAC Name1-tert-butyl-3-[6-(3-tert-butylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium
SMILESCC(C)(C)[n+]1cn(-c2cccc(-n3c[n+](C(C)(C)C)c4ccccc43)n2)c2ccccc21
InChIInChI=1S/C27H31N5/c1-26(2,3)31-18-29(20-12-7-9-14-22(20)31)24-16-11-17-25(28-24)30-19-32(27(4,5)6)23-15-10-8-13-21(23)30/h7-19H,1-6H3/q+2
InChIKeyJIHSERLQBXGLAC-UHFFFAOYSA-N
XLogP5.05
TPSA30.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-3-[6-(3-tert-butylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium with MolForge

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Related Compounds

1-tert-butyl-3-[3-(3-tert-butylbenzimidazol-3-ium-1-yl)phenyl]benzimidazol-1-ium
CID 102307018
1-hexadecyl-3-[6-(3-hexadecylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium dibromide
CID 25068115
1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium
CID 87086317
1,3-ditert-butylbenzotriazol-3-ium
CID 140868367
1,3-bis(2,4,4-trimethylpentan-2-yl)benzimidazol-3-ium
CID 164917668
2-chloro-1,3-dimethylbenzimidazol-3-ium chloride
CID 11241401
1,3-bis(2,4,4-trimethylpentan-2-yl)benzimidazol-3-ium chloride
CID 164917667
1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
CID 44605586
1,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazol-3-ium iodide
CID 129069540
1,3-dimethyl-2-(2-methylhexan-2-yl)benzimidazol-3-ium
CID 155764044
3-tert-butylbenzo[f][1,3]benzoxazol-3-ium
CID 153488295
9-(4-tert-butyl-6-carbazol-9-yl-2-pyridinyl)carbazole
CID 155452447

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[6-(3-tert-butylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium?
The IUPAC name of 1-tert-butyl-3-[6-(3-tert-butylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium (CID 102259183) is 1-tert-butyl-3-[6-(3-tert-butylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium.
What is the SMILES notation for 1-tert-butyl-3-[6-(3-tert-butylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium?
The canonical SMILES for 1-tert-butyl-3-[6-(3-tert-butylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium is CC(C)(C)[n+]1cn(-c2cccc(-n3c[n+](C(C)(C)C)c4ccccc43)n2)c2ccccc21.
What is the InChIKey of 1-tert-butyl-3-[6-(3-tert-butylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium?
The InChIKey is JIHSERLQBXGLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5/c1-26(2,3)31-18-29(20-12-7-9-14-22(20)31)24-16-11-17-25(28-24)30-19-32(27(4,5)6)23-15-10-8-13-21(23)30/h7-19H,1-6H3/q+2.
What are the key properties of 1-tert-butyl-3-[6-(3-tert-butylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium?
1-tert-butyl-3-[6-(3-tert-butylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium has a molecular weight of 425.58 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[6-(3-tert-butylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium is sourced from PubChem (CID 102259183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).