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

C24H23Cl2N4+ — CID 11038068

IUPAC3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine
SMILESClc1ccc2c(c1)NC(=[N+]1CCN(Cc3ccccc3Cl)CC1)c1ccccc1N2
InChIInChI=1S/C24H22Cl2N4/c25-18-9-10-22-23(15-18)28-24(19-6-2-4-8-21(19)27-22)30-13-11-29(12-14-30)16-17-5-1-3-7-20(17)26/h1-10,15H,11-14,16H2,(H,27,28)/p+1
InChIKeyCGPSWGDMYKADBY-UHFFFAOYSA-O
MW438.38 g/mol
LogP5.44
Rot. Bonds2

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

3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine (PubChem CID 11038068) has the molecular formula C24H23Cl2N4+ and a molecular weight of 438.38 g/mol. Its IUPAC name is 3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine
PubChem CID11038068
Molecular FormulaC24H23Cl2N4+
Molecular Weight438.38 g/mol
Exact Mass437.13
IUPAC Name3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine
SMILESClc1ccc2c(c1)NC(=[N+]1CCN(Cc3ccccc3Cl)CC1)c1ccccc1N2
InChIInChI=1S/C24H22Cl2N4/c25-18-9-10-22-23(15-18)28-24(19-6-2-4-8-21(19)27-22)30-13-11-29(12-14-30)16-17-5-1-3-7-20(17)26/h1-10,15H,11-14,16H2,(H,27,28)/p+1
InChIKeyCGPSWGDMYKADBY-UHFFFAOYSA-O
XLogP5.44
TPSA30.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.38
LogP ≤ 55.44
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine?
The IUPAC name of 3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine (CID 11038068) is 3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine.
What is the SMILES notation for 3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine?
The canonical SMILES for 3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine is Clc1ccc2c(c1)NC(=[N+]1CCN(Cc3ccccc3Cl)CC1)c1ccccc1N2.
What is the InChIKey of 3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine?
The InChIKey is CGPSWGDMYKADBY-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22Cl2N4/c25-18-9-10-22-23(15-18)28-24(19-6-2-4-8-21(19)27-22)30-13-11-29(12-14-30)16-17-5-1-3-7-20(17)26/h1-10,15H,11-14,16H2,(H,27,28)/p+1.
What are the key properties of 3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine?
3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine has a molecular weight of 438.38 g/mol, XLogP of 5.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine is sourced from PubChem (CID 11038068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).