4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidopiperazin-1-ium

C19H22N2OS — CID 3038760

IUPAC4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidopiperazin-1-ium
SMILESC[N+]1([O-])CCN(C2Cc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C19H22N2OS/c1-21(22)12-10-20(11-13-21)17-14-15-6-2-4-8-18(15)23-19-9-5-3-7-16(17)19/h2-9,17H,10-14H2,1H3
InChIKeyJUCNHVYABXPTIZ-UHFFFAOYSA-N
MW326.46 g/mol
LogP3.69
Rot. Bonds1

About 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidopiperazin-1-ium

4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidopiperazin-1-ium (PubChem CID 3038760) has the molecular formula C19H22N2OS and a molecular weight of 326.46 g/mol. Its IUPAC name is 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidopiperazin-1-ium.

Molecular Properties

Compound Name4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidopiperazin-1-ium
PubChem CID3038760
Molecular FormulaC19H22N2OS
Molecular Weight326.46 g/mol
Exact Mass326.15
IUPAC Name4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidopiperazin-1-ium
SMILESC[N+]1([O-])CCN(C2Cc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C19H22N2OS/c1-21(22)12-10-20(11-13-21)17-14-15-6-2-4-8-18(15)23-19-9-5-3-7-16(17)19/h2-9,17H,10-14H2,1H3
InChIKeyJUCNHVYABXPTIZ-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethane;5-methyl-5,6-dihydrobenzo[b][1]benzothiepine
CID 90870918
1-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine
CID 9499645
1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3055980
(5R)-5-chloro-5,6-dihydrobenzo[b][1]benzothiepine
CID 86310640
1,1-dimethyl-4-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-ium
CID 131879904
1-[(5R)-1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 827289
2-[4-(3-chloro-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;hydrate;hydrochloride
CID 21152131
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3055979
4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)morpholine
CID 14772338
(Z)-but-2-enedioic acid;1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 20840082
2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
CID 3038743
2-[4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
CID 3055927

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidopiperazin-1-ium?
The IUPAC name of 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidopiperazin-1-ium (CID 3038760) is 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidopiperazin-1-ium.
What is the SMILES notation for 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidopiperazin-1-ium?
The canonical SMILES for 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidopiperazin-1-ium is C[N+]1([O-])CCN(C2Cc3ccccc3Sc3ccccc32)CC1.
What is the InChIKey of 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidopiperazin-1-ium?
The InChIKey is JUCNHVYABXPTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-21(22)12-10-20(11-13-21)17-14-15-6-2-4-8-18(15)23-19-9-5-3-7-16(17)19/h2-9,17H,10-14H2,1H3.
What are the key properties of 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidopiperazin-1-ium?
4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidopiperazin-1-ium has a molecular weight of 326.46 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidopiperazin-1-ium is sourced from PubChem (CID 3038760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).