3-chloro-6-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride

C23H23Cl2N5 — CID 10983036

IUPAC3-chloro-6-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride
SMILESClc1ccc2c(c1)NC(=[N+]1CCN(Cc3ccccn3)CC1)c1ccccc1N2.[Cl-]
InChIInChI=1S/C23H22ClN5.ClH/c24-17-8-9-21-22(15-17)27-23(19-6-1-2-7-20(19)26-21)29-13-11-28(12-14-29)16-18-5-3-4-10-25-18;/h1-10,15H,11-14,16H2,(H,26,27);1H
InChIKeyVMFREZOHFOXJGO-UHFFFAOYSA-N
MW440.38 g/mol
LogP1.18
Rot. Bonds2

About 3-chloro-6-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride

3-chloro-6-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride (PubChem CID 10983036) has the molecular formula C23H23Cl2N5 and a molecular weight of 440.38 g/mol. Its IUPAC name is 3-chloro-6-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride.

Molecular Properties

Compound Name3-chloro-6-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride
PubChem CID10983036
Molecular FormulaC23H23Cl2N5
Molecular Weight440.38 g/mol
Exact Mass439.13
IUPAC Name3-chloro-6-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride
SMILESClc1ccc2c(c1)NC(=[N+]1CCN(Cc3ccccn3)CC1)c1ccccc1N2.[Cl-]
InChIInChI=1S/C23H22ClN5.ClH/c24-17-8-9-21-22(15-17)27-23(19-6-1-2-7-20(19)26-21)29-13-11-28(12-14-29)16-18-5-3-4-10-25-18;/h1-10,15H,11-14,16H2,(H,26,27);1H
InChIKeyVMFREZOHFOXJGO-UHFFFAOYSA-N
XLogP1.18
TPSA43.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(4-benzylpiperazin-1-ium-1-ylidene)-3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride
CID 11729869
6-chloro-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1H-benzimidazole
CID 75510403
1-(2,5-dichlorophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine
CID 17413023
1-[(2-chloro-4-fluorophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine
CID 45366948
1-(4-chloro-2-fluorophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine
CID 17413660
piperazine;1-(pyridin-2-ylmethyl)piperazine
CID 174820345
1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-(pyridin-2-ylmethyl)piperazine
CID 46644063
3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912033
1-phenyl-4-(pyridin-2-ylmethyl)piperazine
CID 1090338
3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912046
4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole
CID 47052276
1'-(pyridin-2-ylmethyl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 97375615

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride?
The IUPAC name of 3-chloro-6-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride (CID 10983036) is 3-chloro-6-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride.
What is the SMILES notation for 3-chloro-6-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride?
The canonical SMILES for 3-chloro-6-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride is Clc1ccc2c(c1)NC(=[N+]1CCN(Cc3ccccn3)CC1)c1ccccc1N2.[Cl-].
What is the InChIKey of 3-chloro-6-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride?
The InChIKey is VMFREZOHFOXJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5.ClH/c24-17-8-9-21-22(15-17)27-23(19-6-1-2-7-20(19)26-21)29-13-11-28(12-14-29)16-18-5-3-4-10-25-18;/h1-10,15H,11-14,16H2,(H,26,27);1H.
What are the key properties of 3-chloro-6-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride?
3-chloro-6-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride has a molecular weight of 440.38 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride is sourced from PubChem (CID 10983036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).