2-benzyl-3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium dichloride

C21H27Cl2N3 — CID 44654766

IUPAC2-benzyl-3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium dichloride
SMILES[Cl-].[Cl-].c1ccc(Cc2[nH]c3ccccc3[n+]2CC[NH+]2CCCCC2)cc1
InChIInChI=1S/C21H25N3.2ClH/c1-3-9-18(10-4-1)17-21-22-19-11-5-6-12-20(19)24(21)16-15-23-13-7-2-8-14-23;;/h1,3-6,9-12H,2,7-8,13-17H2;2*1H
InChIKeyBEKKOKDEXAJRKY-UHFFFAOYSA-N
MW392.37 g/mol
LogP-3.88
Rot. Bonds5

About 2-benzyl-3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium dichloride

2-benzyl-3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium dichloride (PubChem CID 44654766) has the molecular formula C21H27Cl2N3 and a molecular weight of 392.37 g/mol. Its IUPAC name is 2-benzyl-3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium dichloride.

Molecular Properties

Compound Name2-benzyl-3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium dichloride
PubChem CID44654766
Molecular FormulaC21H27Cl2N3
Molecular Weight392.37 g/mol
Exact Mass391.16
IUPAC Name2-benzyl-3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium dichloride
SMILES[Cl-].[Cl-].c1ccc(Cc2[nH]c3ccccc3[n+]2CC[NH+]2CCCCC2)cc1
InChIInChI=1S/C21H25N3.2ClH/c1-3-9-18(10-4-1)17-21-22-19-11-5-6-12-20(19)24(21)16-15-23-13-7-2-8-14-23;;/h1,3-6,9-12H,2,7-8,13-17H2;2*1H
InChIKeyBEKKOKDEXAJRKY-UHFFFAOYSA-N
XLogP-3.88
TPSA24.11 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 5-3.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-3-ethyl-1H-benzimidazol-3-ium
CID 5212217
2-(2-benzyl-3H-benzimidazol-1-ium-1-yl)acetic acid
CID 3288666
3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium
CID 5033514
2-benzyl-3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium
CID 5072325
1-benzyl-4-(2-piperidin-1-ium-1-ylethyl)piperazine-1,4-diium
CID 7436888
2-(4-methylphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium dichloride
CID 44658319
2-tert-butyl-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium
CID 3636381
2,3-dipropyl-1H-benzimidazol-3-ium
CID 4747060
2,3-bis(2-methoxyethyl)-1H-benzimidazol-3-ium
CID 141358533
1-[2-phenyl-4-(2-piperidin-1-ium-1-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-1-yl]ethanone
CID 4978153
2-(4-methylphenyl)-3-(3-piperidin-1-ium-1-ylpropyl)-4H-imidazo[1,2-a]benzimidazol-9-ium
CID 3649005
3-(3-piperidin-1-ium-1-ylpropyl)-1H-benzimidazol-2-one chloride
CID 44664394

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium dichloride?
The IUPAC name of 2-benzyl-3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium dichloride (CID 44654766) is 2-benzyl-3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium dichloride.
What is the SMILES notation for 2-benzyl-3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium dichloride?
The canonical SMILES for 2-benzyl-3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium dichloride is [Cl-].[Cl-].c1ccc(Cc2[nH]c3ccccc3[n+]2CC[NH+]2CCCCC2)cc1.
What is the InChIKey of 2-benzyl-3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium dichloride?
The InChIKey is BEKKOKDEXAJRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3.2ClH/c1-3-9-18(10-4-1)17-21-22-19-11-5-6-12-20(19)24(21)16-15-23-13-7-2-8-14-23;;/h1,3-6,9-12H,2,7-8,13-17H2;2*1H.
What are the key properties of 2-benzyl-3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium dichloride?
2-benzyl-3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium dichloride has a molecular weight of 392.37 g/mol, XLogP of -3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium dichloride is sourced from PubChem (CID 44654766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).