[3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-1-yl] hydrogen sulfate

C18H19ClN4O4S — CID 136728535

IUPAC[3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-1-yl] hydrogen sulfate
SMILESCN1CCN(C2=Nc3cc(Cl)cc(OS(=O)(=O)O)c3Nc3ccccc32)CC1
InChIInChI=1S/C18H19ClN4O4S/c1-22-6-8-23(9-7-22)18-13-4-2-3-5-14(13)20-17-15(21-18)10-12(19)11-16(17)27-28(24,25)26/h2-5,10-11,20H,6-9H2,1H3,(H,24,25,26)
InChIKeyBXIVFSIWKQIYDU-UHFFFAOYSA-N
MW422.89 g/mol
LogP2.90
Rot. Bonds2

About [3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-1-yl] hydrogen sulfate

[3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-1-yl] hydrogen sulfate (PubChem CID 136728535) has the molecular formula C18H19ClN4O4S and a molecular weight of 422.89 g/mol. Its IUPAC name is [3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-1-yl] hydrogen sulfate.

Molecular Properties

Compound Name[3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-1-yl] hydrogen sulfate
PubChem CID136728535
Molecular FormulaC18H19ClN4O4S
Molecular Weight422.89 g/mol
Exact Mass422.08
IUPAC Name[3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-1-yl] hydrogen sulfate
SMILESCN1CCN(C2=Nc3cc(Cl)cc(OS(=O)(=O)O)c3Nc3ccccc32)CC1
InChIInChI=1S/C18H19ClN4O4S/c1-22-6-8-23(9-7-22)18-13-4-2-3-5-14(13)20-17-15(21-18)10-12(19)11-16(17)27-28(24,25)26/h2-5,10-11,20H,6-9H2,1H3,(H,24,25,26)
InChIKeyBXIVFSIWKQIYDU-UHFFFAOYSA-N
XLogP2.90
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-1-yl] hydrogen sulfate?
The IUPAC name of [3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-1-yl] hydrogen sulfate (CID 136728535) is [3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-1-yl] hydrogen sulfate.
What is the SMILES notation for [3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-1-yl] hydrogen sulfate?
The canonical SMILES for [3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-1-yl] hydrogen sulfate is CN1CCN(C2=Nc3cc(Cl)cc(OS(=O)(=O)O)c3Nc3ccccc32)CC1.
What is the InChIKey of [3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-1-yl] hydrogen sulfate?
The InChIKey is BXIVFSIWKQIYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O4S/c1-22-6-8-23(9-7-22)18-13-4-2-3-5-14(13)20-17-15(21-18)10-12(19)11-16(17)27-28(24,25)26/h2-5,10-11,20H,6-9H2,1H3,(H,24,25,26).
What are the key properties of [3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-1-yl] hydrogen sulfate?
[3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-1-yl] hydrogen sulfate has a molecular weight of 422.89 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-1-yl] hydrogen sulfate is sourced from PubChem (CID 136728535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).