1-(3-chloro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methyl hydrogen sulfate;hydrate

C24H37ClN2O9S3 — CID 154925557

IUPAC1-(3-chloro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methyl hydrogen sulfate;hydrate
SMILESCC(C)c1ccc2c(c1)C(N1CCN(C)CC1)Cc1cc(Cl)ccc1S2.COS(=O)(=O)O.COS(=O)(=O)O.O
InChIInChI=1S/C22H27ClN2S.2CH4O4S.H2O/c1-15(2)16-4-6-22-19(13-16)20(25-10-8-24(3)9-11-25)14-17-12-18(23)5-7-21(17)26-22;2*1-5-6(2,3)4;/h4-7,12-13,15,20H,8-11,14H2,1-3H3;2*1H3,(H,2,3,4);1H2
InChIKeyVBKMWYPMYVJHQV-UHFFFAOYSA-N
MW629.22 g/mol
LogP3.51
Rot. Bonds4

About 1-(3-chloro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methyl hydrogen sulfate;hydrate

1-(3-chloro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methyl hydrogen sulfate;hydrate (PubChem CID 154925557) has the molecular formula C24H37ClN2O9S3 and a molecular weight of 629.22 g/mol. Its IUPAC name is 1-(3-chloro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methyl hydrogen sulfate;hydrate.

Molecular Properties

Compound Name1-(3-chloro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methyl hydrogen sulfate;hydrate
PubChem CID154925557
Molecular FormulaC24H37ClN2O9S3
Molecular Weight629.22 g/mol
Exact Mass628.13
IUPAC Name1-(3-chloro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methyl hydrogen sulfate;hydrate
SMILESCC(C)c1ccc2c(c1)C(N1CCN(C)CC1)Cc1cc(Cl)ccc1S2.COS(=O)(=O)O.COS(=O)(=O)O.O
InChIInChI=1S/C22H27ClN2S.2CH4O4S.H2O/c1-15(2)16-4-6-22-19(13-16)20(25-10-8-24(3)9-11-25)14-17-12-18(23)5-7-21(17)26-22;2*1-5-6(2,3)4;/h4-7,12-13,15,20H,8-11,14H2,1-3H3;2*1H3,(H,2,3,4);1H2
InChIKeyVBKMWYPMYVJHQV-UHFFFAOYSA-N
XLogP3.51
TPSA165.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.22
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methyl hydrogen sulfate;hydrate?
The IUPAC name of 1-(3-chloro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methyl hydrogen sulfate;hydrate (CID 154925557) is 1-(3-chloro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methyl hydrogen sulfate;hydrate.
What is the SMILES notation for 1-(3-chloro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methyl hydrogen sulfate;hydrate?
The canonical SMILES for 1-(3-chloro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methyl hydrogen sulfate;hydrate is CC(C)c1ccc2c(c1)C(N1CCN(C)CC1)Cc1cc(Cl)ccc1S2.COS(=O)(=O)O.COS(=O)(=O)O.O.
What is the InChIKey of 1-(3-chloro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methyl hydrogen sulfate;hydrate?
The InChIKey is VBKMWYPMYVJHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2S.2CH4O4S.H2O/c1-15(2)16-4-6-22-19(13-16)20(25-10-8-24(3)9-11-25)14-17-12-18(23)5-7-21(17)26-22;2*1-5-6(2,3)4;/h4-7,12-13,15,20H,8-11,14H2,1-3H3;2*1H3,(H,2,3,4);1H2.
What are the key properties of 1-(3-chloro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methyl hydrogen sulfate;hydrate?
1-(3-chloro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methyl hydrogen sulfate;hydrate has a molecular weight of 629.22 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methyl hydrogen sulfate;hydrate is sourced from PubChem (CID 154925557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).