bis(1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine);methanesulfonic acid;hydrate

C46H70N4O13S6 — CID 24842179

IUPACbis(1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine);methanesulfonic acid;hydrate
SMILESCCc1cccc2c1Sc1ccccc1CC2N1CCN(C)CC1.CCc1cccc2c1Sc1ccccc1CC2N1CCN(C)CC1.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.O
InChIInChI=1S/2C21H26N2S.4CH4O3S.H2O/c2*1-3-16-8-6-9-18-19(23-13-11-22(2)12-14-23)15-17-7-4-5-10-20(17)24-21(16)18;4*1-5(2,3)4;/h2*4-10,19H,3,11-15H2,1-2H3;4*1H3,(H,2,3,4);1H2
InChIKeyKYHBHNYYQYNMKD-UHFFFAOYSA-N
MW1079.48 g/mol
LogP5.68
Rot. Bonds4

About bis(1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine);methanesulfonic acid;hydrate

bis(1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine);methanesulfonic acid;hydrate (PubChem CID 24842179) has the molecular formula C46H70N4O13S6 and a molecular weight of 1079.48 g/mol. Its IUPAC name is bis(1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine);methanesulfonic acid;hydrate.

Molecular Properties

Compound Namebis(1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine);methanesulfonic acid;hydrate
PubChem CID24842179
Molecular FormulaC46H70N4O13S6
Molecular Weight1079.48 g/mol
Exact Mass1078.33
IUPAC Namebis(1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine);methanesulfonic acid;hydrate
SMILESCCc1cccc2c1Sc1ccccc1CC2N1CCN(C)CC1.CCc1cccc2c1Sc1ccccc1CC2N1CCN(C)CC1.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.O
InChIInChI=1S/2C21H26N2S.4CH4O3S.H2O/c2*1-3-16-8-6-9-18-19(23-13-11-22(2)12-14-23)15-17-7-4-5-10-20(17)24-21(16)18;4*1-5(2,3)4;/h2*4-10,19H,3,11-15H2,1-2H3;4*1H3,(H,2,3,4);1H2
InChIKeyKYHBHNYYQYNMKD-UHFFFAOYSA-N
XLogP5.68
TPSA261.94 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.48
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

methanesulfonic acid;1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3049434
1-[(5R)-1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine-1,4-diium
CID 6947977
1-[(5R)-1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 827289
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-phenylethyl)piperazine;methanesulfonic acid
CID 3042430
1-(3-chloro-10-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine;methanesulfonic acid;hydrate
CID 23723160
1-(3,9-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate
CID 21153190
1-benzhydryl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid
CID 3078623
2-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;methanesulfonic acid
CID 3070446
(Z)-but-2-enedioic acid;1-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;hydrate
CID 20840931
but-2-enedioic acid;1-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine
CID 3055920
2-[4-(2,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methyl hydrogen sulfate;hydrate
CID 154925558
(E)-but-2-enedioic acid;1-[3-chloro-2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
CID 6446492

Frequently Asked Questions

What is the IUPAC name of bis(1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine);methanesulfonic acid;hydrate?
The IUPAC name of bis(1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine);methanesulfonic acid;hydrate (CID 24842179) is bis(1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine);methanesulfonic acid;hydrate.
What is the SMILES notation for bis(1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine);methanesulfonic acid;hydrate?
The canonical SMILES for bis(1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine);methanesulfonic acid;hydrate is CCc1cccc2c1Sc1ccccc1CC2N1CCN(C)CC1.CCc1cccc2c1Sc1ccccc1CC2N1CCN(C)CC1.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.O.
What is the InChIKey of bis(1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine);methanesulfonic acid;hydrate?
The InChIKey is KYHBHNYYQYNMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H26N2S.4CH4O3S.H2O/c2*1-3-16-8-6-9-18-19(23-13-11-22(2)12-14-23)15-17-7-4-5-10-20(17)24-21(16)18;4*1-5(2,3)4;/h2*4-10,19H,3,11-15H2,1-2H3;4*1H3,(H,2,3,4);1H2.
What are the key properties of bis(1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine);methanesulfonic acid;hydrate?
bis(1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine);methanesulfonic acid;hydrate has a molecular weight of 1079.48 g/mol, XLogP of 5.68, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine);methanesulfonic acid;hydrate is sourced from PubChem (CID 24842179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).