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

C23H28Cl2N4 — CID 44658319

IUPAC2-(4-methylphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium dichloride
SMILESCc1ccc(-c2c[n+]3c4ccccc4[nH]c3n2CC[NH+]2CCCCC2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C23H26N4.2ClH/c1-18-9-11-19(12-10-18)22-17-27-21-8-4-3-7-20(21)24-23(27)26(22)16-15-25-13-5-2-6-14-25;;/h3-4,7-12,17H,2,5-6,13-16H2,1H3;2*1H
InChIKeyLPXFVMSEANGDSQ-UHFFFAOYSA-N
MW431.41 g/mol
LogP-3.24
Rot. Bonds4

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

2-(4-methylphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium dichloride (PubChem CID 44658319) has the molecular formula C23H28Cl2N4 and a molecular weight of 431.41 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium dichloride.

Molecular Properties

Compound Name2-(4-methylphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium dichloride
PubChem CID44658319
Molecular FormulaC23H28Cl2N4
Molecular Weight431.41 g/mol
Exact Mass430.17
IUPAC Name2-(4-methylphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium dichloride
SMILESCc1ccc(-c2c[n+]3c4ccccc4[nH]c3n2CC[NH+]2CCCCC2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C23H26N4.2ClH/c1-18-9-11-19(12-10-18)22-17-27-21-8-4-3-7-20(21)24-23(27)26(22)16-15-25-13-5-2-6-14-25;;/h3-4,7-12,17H,2,5-6,13-16H2,1H3;2*1H
InChIKeyLPXFVMSEANGDSQ-UHFFFAOYSA-N
XLogP-3.24
TPSA29.26 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 5-3.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 2-(4-methylphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium dichloride?
The IUPAC name of 2-(4-methylphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium dichloride (CID 44658319) is 2-(4-methylphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium dichloride.
What is the SMILES notation for 2-(4-methylphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium dichloride?
The canonical SMILES for 2-(4-methylphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium dichloride is Cc1ccc(-c2c[n+]3c4ccccc4[nH]c3n2CC[NH+]2CCCCC2)cc1.[Cl-].[Cl-].
What is the InChIKey of 2-(4-methylphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium dichloride?
The InChIKey is LPXFVMSEANGDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4.2ClH/c1-18-9-11-19(12-10-18)22-17-27-21-8-4-3-7-20(21)24-23(27)26(22)16-15-25-13-5-2-6-14-25;;/h3-4,7-12,17H,2,5-6,13-16H2,1H3;2*1H.
What are the key properties of 2-(4-methylphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium dichloride?
2-(4-methylphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium dichloride has a molecular weight of 431.41 g/mol, XLogP of -3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium dichloride is sourced from PubChem (CID 44658319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).