8-chloro-6-(4-methylpiperazin-1-ium-1-yl)benzo[b][1,4]benzothiazepine chloride

C18H19Cl2N3S — CID 21069

IUPAC8-chloro-6-(4-methylpiperazin-1-ium-1-yl)benzo[b][1,4]benzothiazepine chloride
SMILESCN1CC[NH+](C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1.[Cl-]
InChIInChI=1S/C18H18ClN3S.ClH/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18;/h2-7,12H,8-11H2,1H3;1H
InChIKeyHBBGEMOWBPOXIL-UHFFFAOYSA-N
MW380.34 g/mol
LogP-0.28
Rot. Bonds

About 8-chloro-6-(4-methylpiperazin-1-ium-1-yl)benzo[b][1,4]benzothiazepine chloride

8-chloro-6-(4-methylpiperazin-1-ium-1-yl)benzo[b][1,4]benzothiazepine chloride (PubChem CID 21069) has the molecular formula C18H19Cl2N3S and a molecular weight of 380.34 g/mol. Its IUPAC name is 8-chloro-6-(4-methylpiperazin-1-ium-1-yl)benzo[b][1,4]benzothiazepine chloride.

Molecular Properties

Compound Name8-chloro-6-(4-methylpiperazin-1-ium-1-yl)benzo[b][1,4]benzothiazepine chloride
PubChem CID21069
Molecular FormulaC18H19Cl2N3S
Molecular Weight380.34 g/mol
Exact Mass379.07
IUPAC Name8-chloro-6-(4-methylpiperazin-1-ium-1-yl)benzo[b][1,4]benzothiazepine chloride
SMILESCN1CC[NH+](C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1.[Cl-]
InChIInChI=1S/C18H18ClN3S.ClH/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18;/h2-7,12H,8-11H2,1H3;1H
InChIKeyHBBGEMOWBPOXIL-UHFFFAOYSA-N
XLogP-0.28
TPSA20.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(4-methylpiperazin-1-ium-1-yl)benzo[b][1,4]benzothiazepine chloride?
The IUPAC name of 8-chloro-6-(4-methylpiperazin-1-ium-1-yl)benzo[b][1,4]benzothiazepine chloride (CID 21069) is 8-chloro-6-(4-methylpiperazin-1-ium-1-yl)benzo[b][1,4]benzothiazepine chloride.
What is the SMILES notation for 8-chloro-6-(4-methylpiperazin-1-ium-1-yl)benzo[b][1,4]benzothiazepine chloride?
The canonical SMILES for 8-chloro-6-(4-methylpiperazin-1-ium-1-yl)benzo[b][1,4]benzothiazepine chloride is CN1CC[NH+](C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1.[Cl-].
What is the InChIKey of 8-chloro-6-(4-methylpiperazin-1-ium-1-yl)benzo[b][1,4]benzothiazepine chloride?
The InChIKey is HBBGEMOWBPOXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3S.ClH/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18;/h2-7,12H,8-11H2,1H3;1H.
What are the key properties of 8-chloro-6-(4-methylpiperazin-1-ium-1-yl)benzo[b][1,4]benzothiazepine chloride?
8-chloro-6-(4-methylpiperazin-1-ium-1-yl)benzo[b][1,4]benzothiazepine chloride has a molecular weight of 380.34 g/mol, XLogP of -0.28, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(4-methylpiperazin-1-ium-1-yl)benzo[b][1,4]benzothiazepine chloride is sourced from PubChem (CID 21069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).