2-(4-nitrophenyl)-4-(2-piperidin-1-ium-1-ylethyl)imidazo[1,2-a]benzimidazole

C22H24N5O2+ — CID 6960751

IUPAC2-(4-nitrophenyl)-4-(2-piperidin-1-ium-1-ylethyl)imidazo[1,2-a]benzimidazole
SMILESO=[N+]([O-])c1ccc(-c2cn3c4ccccc4n(CC[NH+]4CCCCC4)c3n2)cc1
InChIInChI=1S/C22H23N5O2/c28-27(29)18-10-8-17(9-11-18)19-16-26-21-7-3-2-6-20(21)25(22(26)23-19)15-14-24-12-4-1-5-13-24/h2-3,6-11,16H,1,4-5,12-15H2/p+1
InChIKeyNZQQIFZVSVKJRD-UHFFFAOYSA-O
MW390.47 g/mol
LogP2.93
Rot. Bonds5

About 2-(4-nitrophenyl)-4-(2-piperidin-1-ium-1-ylethyl)imidazo[1,2-a]benzimidazole

2-(4-nitrophenyl)-4-(2-piperidin-1-ium-1-ylethyl)imidazo[1,2-a]benzimidazole (PubChem CID 6960751) has the molecular formula C22H24N5O2+ and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-4-(2-piperidin-1-ium-1-ylethyl)imidazo[1,2-a]benzimidazole.

Molecular Properties

Compound Name2-(4-nitrophenyl)-4-(2-piperidin-1-ium-1-ylethyl)imidazo[1,2-a]benzimidazole
PubChem CID6960751
Molecular FormulaC22H24N5O2+
Molecular Weight390.47 g/mol
Exact Mass390.19
IUPAC Name2-(4-nitrophenyl)-4-(2-piperidin-1-ium-1-ylethyl)imidazo[1,2-a]benzimidazole
SMILESO=[N+]([O-])c1ccc(-c2cn3c4ccccc4n(CC[NH+]4CCCCC4)c3n2)cc1
InChIInChI=1S/C22H23N5O2/c28-27(29)18-10-8-17(9-11-18)19-16-26-21-7-3-2-6-20(21)25(22(26)23-19)15-14-24-12-4-1-5-13-24/h2-3,6-11,16H,1,4-5,12-15H2/p+1
InChIKeyNZQQIFZVSVKJRD-UHFFFAOYSA-O
XLogP2.93
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-4-(2-piperidin-1-ium-1-ylethyl)imidazo[1,2-a]benzimidazole?
The IUPAC name of 2-(4-nitrophenyl)-4-(2-piperidin-1-ium-1-ylethyl)imidazo[1,2-a]benzimidazole (CID 6960751) is 2-(4-nitrophenyl)-4-(2-piperidin-1-ium-1-ylethyl)imidazo[1,2-a]benzimidazole.
What is the SMILES notation for 2-(4-nitrophenyl)-4-(2-piperidin-1-ium-1-ylethyl)imidazo[1,2-a]benzimidazole?
The canonical SMILES for 2-(4-nitrophenyl)-4-(2-piperidin-1-ium-1-ylethyl)imidazo[1,2-a]benzimidazole is O=[N+]([O-])c1ccc(-c2cn3c4ccccc4n(CC[NH+]4CCCCC4)c3n2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-4-(2-piperidin-1-ium-1-ylethyl)imidazo[1,2-a]benzimidazole?
The InChIKey is NZQQIFZVSVKJRD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23N5O2/c28-27(29)18-10-8-17(9-11-18)19-16-26-21-7-3-2-6-20(21)25(22(26)23-19)15-14-24-12-4-1-5-13-24/h2-3,6-11,16H,1,4-5,12-15H2/p+1.
What are the key properties of 2-(4-nitrophenyl)-4-(2-piperidin-1-ium-1-ylethyl)imidazo[1,2-a]benzimidazole?
2-(4-nitrophenyl)-4-(2-piperidin-1-ium-1-ylethyl)imidazo[1,2-a]benzimidazole has a molecular weight of 390.47 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-4-(2-piperidin-1-ium-1-ylethyl)imidazo[1,2-a]benzimidazole is sourced from PubChem (CID 6960751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).