2-tert-butyl-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium

C20H30N4+2 — CID 3636381

IUPAC2-tert-butyl-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium
SMILESCC(C)(C)c1c[n+]2c3ccccc3[nH]c2n1CC[NH+]1CCCCC1
InChIInChI=1S/C20H28N4/c1-20(2,3)18-15-24-17-10-6-5-9-16(17)21-19(24)23(18)14-13-22-11-7-4-8-12-22/h5-6,9-10,15H,4,7-8,11-14H2,1-3H3/p+2
InChIKeyBMZGVLHQPJTYPW-UHFFFAOYSA-P
MW326.49 g/mol
LogP2.07
Rot. Bonds3

About 2-tert-butyl-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium

2-tert-butyl-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium (PubChem CID 3636381) has the molecular formula C20H30N4+2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 2-tert-butyl-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium.

Molecular Properties

Compound Name2-tert-butyl-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium
PubChem CID3636381
Molecular FormulaC20H30N4+2
Molecular Weight326.49 g/mol
Exact Mass326.25
IUPAC Name2-tert-butyl-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium
SMILESCC(C)(C)c1c[n+]2c3ccccc3[nH]c2n1CC[NH+]1CCCCC1
InChIInChI=1S/C20H28N4/c1-20(2,3)18-15-24-17-10-6-5-9-16(17)21-19(24)23(18)14-13-22-11-7-4-8-12-22/h5-6,9-10,15H,4,7-8,11-14H2,1-3H3/p+2
InChIKeyBMZGVLHQPJTYPW-UHFFFAOYSA-P
XLogP2.07
TPSA29.26 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium with MolForge

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Related Compounds

2-(4-methylphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium dichloride
CID 44658319
2-(4-methylphenyl)-3-(3-piperidin-1-ium-1-ylpropyl)-4H-imidazo[1,2-a]benzimidazol-9-ium
CID 3649005
4-[3-(2-phenyl-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl)propyl]morpholin-4-ium
CID 5178931
4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium
CID 3251332
4-[3-[2-(4-bromophenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium
CID 5125670
4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium dichloride
CID 44656059
(E)-1-(3-methyl-1H-benzimidazol-3-ium-2-yl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine
CID 135847369
2-benzyl-3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium dichloride
CID 44654766
(2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-ol
CID 6942557
10-(2-piperidin-1-ium-1-ylethyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium dichloride
CID 44656117
3-(3-piperidin-1-ium-1-ylpropyl)-1H-benzimidazol-2-one chloride
CID 44664394
3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium
CID 5033514

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium?
The IUPAC name of 2-tert-butyl-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium (CID 3636381) is 2-tert-butyl-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium.
What is the SMILES notation for 2-tert-butyl-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium?
The canonical SMILES for 2-tert-butyl-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium is CC(C)(C)c1c[n+]2c3ccccc3[nH]c2n1CC[NH+]1CCCCC1.
What is the InChIKey of 2-tert-butyl-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium?
The InChIKey is BMZGVLHQPJTYPW-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H28N4/c1-20(2,3)18-15-24-17-10-6-5-9-16(17)21-19(24)23(18)14-13-22-11-7-4-8-12-22/h5-6,9-10,15H,4,7-8,11-14H2,1-3H3/p+2.
What are the key properties of 2-tert-butyl-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium?
2-tert-butyl-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium has a molecular weight of 326.49 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium is sourced from PubChem (CID 3636381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).