6-(4-benzylpiperazin-1-ium-1-ylidene)-3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride

C24H24Cl2N4 — CID 11729869

IUPAC6-(4-benzylpiperazin-1-ium-1-ylidene)-3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride
SMILESClc1ccc2c(c1)NC(=[N+]1CCN(Cc3ccccc3)CC1)c1ccccc1N2.[Cl-]
InChIInChI=1S/C24H23ClN4.ClH/c25-19-10-11-22-23(16-19)27-24(20-8-4-5-9-21(20)26-22)29-14-12-28(13-15-29)17-18-6-2-1-3-7-18;/h1-11,16H,12-15,17H2,(H,26,27);1H
InChIKeyAPRVLIOBZNCMCD-UHFFFAOYSA-N
MW439.39 g/mol
LogP1.79
Rot. Bonds2

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

6-(4-benzylpiperazin-1-ium-1-ylidene)-3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride (PubChem CID 11729869) has the molecular formula C24H24Cl2N4 and a molecular weight of 439.39 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-ium-1-ylidene)-3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride.

Molecular Properties

Compound Name6-(4-benzylpiperazin-1-ium-1-ylidene)-3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride
PubChem CID11729869
Molecular FormulaC24H24Cl2N4
Molecular Weight439.39 g/mol
Exact Mass438.14
IUPAC Name6-(4-benzylpiperazin-1-ium-1-ylidene)-3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride
SMILESClc1ccc2c(c1)NC(=[N+]1CCN(Cc3ccccc3)CC1)c1ccccc1N2.[Cl-]
InChIInChI=1S/C24H23ClN4.ClH/c25-19-10-11-22-23(16-19)27-24(20-8-4-5-9-21(20)26-22)29-14-12-28(13-15-29)17-18-6-2-1-3-7-18;/h1-11,16H,12-15,17H2,(H,26,27);1H
InChIKeyAPRVLIOBZNCMCD-UHFFFAOYSA-N
XLogP1.79
TPSA30.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 51.79
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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Related Compounds

3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine
CID 11038068
3-chloro-6-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride
CID 10983036
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
10-benzyl-4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-ene
CID 10959073
3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912046
1'-benzyl-5-chlorospiro[1H-indole-3,4'-piperidine]-2-one
CID 86180111
(3E)-3-(4-benzylpiperazin-1-yl)imino-1H-indol-2-one
CID 135505311
3-chloro-6-[4-(3-phenylpropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135470431
1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 2874542
3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912033
dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
CID 11307142
3-(1-benzylpiperidin-4-yl)-6-chloro-2,4-dihydroindeno[1,2-c]pyrazole
CID 102339939

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazin-1-ium-1-ylidene)-3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride?
The IUPAC name of 6-(4-benzylpiperazin-1-ium-1-ylidene)-3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride (CID 11729869) is 6-(4-benzylpiperazin-1-ium-1-ylidene)-3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride.
What is the SMILES notation for 6-(4-benzylpiperazin-1-ium-1-ylidene)-3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride?
The canonical SMILES for 6-(4-benzylpiperazin-1-ium-1-ylidene)-3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride is Clc1ccc2c(c1)NC(=[N+]1CCN(Cc3ccccc3)CC1)c1ccccc1N2.[Cl-].
What is the InChIKey of 6-(4-benzylpiperazin-1-ium-1-ylidene)-3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride?
The InChIKey is APRVLIOBZNCMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4.ClH/c25-19-10-11-22-23(16-19)27-24(20-8-4-5-9-21(20)26-22)29-14-12-28(13-15-29)17-18-6-2-1-3-7-18;/h1-11,16H,12-15,17H2,(H,26,27);1H.
What are the key properties of 6-(4-benzylpiperazin-1-ium-1-ylidene)-3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride?
6-(4-benzylpiperazin-1-ium-1-ylidene)-3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride has a molecular weight of 439.39 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazin-1-ium-1-ylidene)-3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepine chloride is sourced from PubChem (CID 11729869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).