1-[2-phenyl-4-(2-piperidin-1-ium-1-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-1-yl]ethanone

C24H28N4O+2 — CID 4978153

IUPAC1-[2-phenyl-4-(2-piperidin-1-ium-1-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-1-yl]ethanone
SMILESCC(=O)c1c(-c2ccccc2)[nH]c2n1c1ccccc1[n+]2CC[NH+]1CCCCC1
InChIInChI=1S/C24H26N4O/c1-18(29)23-22(19-10-4-2-5-11-19)25-24-27(17-16-26-14-8-3-9-15-26)20-12-6-7-13-21(20)28(23)24/h2,4-7,10-13H,3,8-9,14-17H2,1H3/p+2
InChIKeyIOGVSEFMWIWUJA-UHFFFAOYSA-P
MW388.52 g/mol
LogP2.65
Rot. Bonds5

About 1-[2-phenyl-4-(2-piperidin-1-ium-1-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-1-yl]ethanone

1-[2-phenyl-4-(2-piperidin-1-ium-1-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-1-yl]ethanone (PubChem CID 4978153) has the molecular formula C24H28N4O+2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 1-[2-phenyl-4-(2-piperidin-1-ium-1-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-phenyl-4-(2-piperidin-1-ium-1-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-1-yl]ethanone
PubChem CID4978153
Molecular FormulaC24H28N4O+2
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name1-[2-phenyl-4-(2-piperidin-1-ium-1-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-1-yl]ethanone
SMILESCC(=O)c1c(-c2ccccc2)[nH]c2n1c1ccccc1[n+]2CC[NH+]1CCCCC1
InChIInChI=1S/C24H26N4O/c1-18(29)23-22(19-10-4-2-5-11-19)25-24-27(17-16-26-14-8-3-9-15-26)20-12-6-7-13-21(20)28(23)24/h2,4-7,10-13H,3,8-9,14-17H2,1H3/p+2
InChIKeyIOGVSEFMWIWUJA-UHFFFAOYSA-P
XLogP2.65
TPSA45.59 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 52.65
H-Bond Donors ≤ 52
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-[2-phenyl-4-(2-piperidin-1-ium-1-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-1-yl]ethanone?
The IUPAC name of 1-[2-phenyl-4-(2-piperidin-1-ium-1-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-1-yl]ethanone (CID 4978153) is 1-[2-phenyl-4-(2-piperidin-1-ium-1-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-1-yl]ethanone.
What is the SMILES notation for 1-[2-phenyl-4-(2-piperidin-1-ium-1-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-1-yl]ethanone?
The canonical SMILES for 1-[2-phenyl-4-(2-piperidin-1-ium-1-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-1-yl]ethanone is CC(=O)c1c(-c2ccccc2)[nH]c2n1c1ccccc1[n+]2CC[NH+]1CCCCC1.
What is the InChIKey of 1-[2-phenyl-4-(2-piperidin-1-ium-1-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-1-yl]ethanone?
The InChIKey is IOGVSEFMWIWUJA-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H26N4O/c1-18(29)23-22(19-10-4-2-5-11-19)25-24-27(17-16-26-14-8-3-9-15-26)20-12-6-7-13-21(20)28(23)24/h2,4-7,10-13H,3,8-9,14-17H2,1H3/p+2.
What are the key properties of 1-[2-phenyl-4-(2-piperidin-1-ium-1-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-1-yl]ethanone?
1-[2-phenyl-4-(2-piperidin-1-ium-1-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-1-yl]ethanone has a molecular weight of 388.52 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-phenyl-4-(2-piperidin-1-ium-1-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-1-yl]ethanone is sourced from PubChem (CID 4978153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).