10-(2-piperidin-1-ium-1-ylethyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium dichloride

C17H26Cl2N4 — CID 44656117

IUPAC10-(2-piperidin-1-ium-1-ylethyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium dichloride
SMILES[Cl-].[Cl-].c1ccc2c(c1)n(CC[NH+]1CCCCC1)c1[n+]2CCCN1
InChIInChI=1S/C17H24N4.2ClH/c1-4-10-19(11-5-1)13-14-21-16-8-3-2-7-15(16)20-12-6-9-18-17(20)21;;/h2-3,7-8H,1,4-6,9-14H2;2*1H
InChIKeyFBXCJELRIKCKPS-UHFFFAOYSA-N
MW357.33 g/mol
LogP-5.18
Rot. Bonds3

About 10-(2-piperidin-1-ium-1-ylethyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium dichloride

10-(2-piperidin-1-ium-1-ylethyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium dichloride (PubChem CID 44656117) has the molecular formula C17H26Cl2N4 and a molecular weight of 357.33 g/mol. Its IUPAC name is 10-(2-piperidin-1-ium-1-ylethyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium dichloride.

Molecular Properties

Compound Name10-(2-piperidin-1-ium-1-ylethyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium dichloride
PubChem CID44656117
Molecular FormulaC17H26Cl2N4
Molecular Weight357.33 g/mol
Exact Mass356.15
IUPAC Name10-(2-piperidin-1-ium-1-ylethyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium dichloride
SMILES[Cl-].[Cl-].c1ccc2c(c1)n(CC[NH+]1CCCCC1)c1[n+]2CCCN1
InChIInChI=1S/C17H24N4.2ClH/c1-4-10-19(11-5-1)13-14-21-16-8-3-2-7-15(16)20-12-6-9-18-17(20)21;;/h2-3,7-8H,1,4-6,9-14H2;2*1H
InChIKeyFBXCJELRIKCKPS-UHFFFAOYSA-N
XLogP-5.18
TPSA25.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 5-5.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10-(2-piperidin-1-ium-1-ylethyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethyl]morpholin-4-ium dichloride
CID 44657714
4-[2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethyl]morpholin-4-ium dichloride
CID 44656530
10-benzyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride
CID 44657208
1-phenyl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide
CID 44656789
10-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride
CID 44655384
1-(4-fluorophenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone
CID 5038588
1-naphthalen-1-yl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide
CID 44656362
(1S)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)-1-phenylethanol
CID 6943756
(2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-ol
CID 6942557
1-(4-bromophenyl)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethanol chloride
CID 44657017
(1S)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-thiophen-2-ylethanol
CID 6967882
2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-thiophen-2-ylethanol
CID 4106021

Frequently Asked Questions

What is the IUPAC name of 10-(2-piperidin-1-ium-1-ylethyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium dichloride?
The IUPAC name of 10-(2-piperidin-1-ium-1-ylethyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium dichloride (CID 44656117) is 10-(2-piperidin-1-ium-1-ylethyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium dichloride.
What is the SMILES notation for 10-(2-piperidin-1-ium-1-ylethyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium dichloride?
The canonical SMILES for 10-(2-piperidin-1-ium-1-ylethyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium dichloride is [Cl-].[Cl-].c1ccc2c(c1)n(CC[NH+]1CCCCC1)c1[n+]2CCCN1.
What is the InChIKey of 10-(2-piperidin-1-ium-1-ylethyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium dichloride?
The InChIKey is FBXCJELRIKCKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4.2ClH/c1-4-10-19(11-5-1)13-14-21-16-8-3-2-7-15(16)20-12-6-9-18-17(20)21;;/h2-3,7-8H,1,4-6,9-14H2;2*1H.
What are the key properties of 10-(2-piperidin-1-ium-1-ylethyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium dichloride?
10-(2-piperidin-1-ium-1-ylethyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium dichloride has a molecular weight of 357.33 g/mol, XLogP of -5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-piperidin-1-ium-1-ylethyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium dichloride is sourced from PubChem (CID 44656117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).