3,8-dimethoxy-1'-methyl-1'-oxidospiro[6H-benzo[b][1]benzothiepine-5,4'-piperidin-1-ium]

C21H25NO3S — CID 88788680

IUPAC3,8-dimethoxy-1'-methyl-1'-oxidospiro[6H-benzo[b][1]benzothiepine-5,4'-piperidin-1-ium]
SMILESCOc1ccc2c(c1)CC1(CC[N+](C)([O-])CC1)c1cc(OC)ccc1S2
InChIInChI=1S/C21H25NO3S/c1-22(23)10-8-21(9-11-22)14-15-12-16(24-2)4-6-19(15)26-20-7-5-17(25-3)13-18(20)21/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyBXCXYOROOPUFLZ-UHFFFAOYSA-N
MW371.50 g/mol
LogP4.39
Rot. Bonds2

About 3,8-dimethoxy-1'-methyl-1'-oxidospiro[6H-benzo[b][1]benzothiepine-5,4'-piperidin-1-ium]

3,8-dimethoxy-1'-methyl-1'-oxidospiro[6H-benzo[b][1]benzothiepine-5,4'-piperidin-1-ium] (PubChem CID 88788680) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 3,8-dimethoxy-1'-methyl-1'-oxidospiro[6H-benzo[b][1]benzothiepine-5,4'-piperidin-1-ium].

Molecular Properties

Compound Name3,8-dimethoxy-1'-methyl-1'-oxidospiro[6H-benzo[b][1]benzothiepine-5,4'-piperidin-1-ium]
PubChem CID88788680
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name3,8-dimethoxy-1'-methyl-1'-oxidospiro[6H-benzo[b][1]benzothiepine-5,4'-piperidin-1-ium]
SMILESCOc1ccc2c(c1)CC1(CC[N+](C)([O-])CC1)c1cc(OC)ccc1S2
InChIInChI=1S/C21H25NO3S/c1-22(23)10-8-21(9-11-22)14-15-12-16(24-2)4-6-19(15)26-20-7-5-17(25-3)13-18(20)21/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyBXCXYOROOPUFLZ-UHFFFAOYSA-N
XLogP4.39
TPSA41.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,8-dimethoxy-1'-methyl-1'-oxidospiro[6H-benzo[b][1]benzothiepine-5,4'-piperidin-1-ium]?
The IUPAC name of 3,8-dimethoxy-1'-methyl-1'-oxidospiro[6H-benzo[b][1]benzothiepine-5,4'-piperidin-1-ium] (CID 88788680) is 3,8-dimethoxy-1'-methyl-1'-oxidospiro[6H-benzo[b][1]benzothiepine-5,4'-piperidin-1-ium].
What is the SMILES notation for 3,8-dimethoxy-1'-methyl-1'-oxidospiro[6H-benzo[b][1]benzothiepine-5,4'-piperidin-1-ium]?
The canonical SMILES for 3,8-dimethoxy-1'-methyl-1'-oxidospiro[6H-benzo[b][1]benzothiepine-5,4'-piperidin-1-ium] is COc1ccc2c(c1)CC1(CC[N+](C)([O-])CC1)c1cc(OC)ccc1S2.
What is the InChIKey of 3,8-dimethoxy-1'-methyl-1'-oxidospiro[6H-benzo[b][1]benzothiepine-5,4'-piperidin-1-ium]?
The InChIKey is BXCXYOROOPUFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-22(23)10-8-21(9-11-22)14-15-12-16(24-2)4-6-19(15)26-20-7-5-17(25-3)13-18(20)21/h4-7,12-13H,8-11,14H2,1-3H3.
What are the key properties of 3,8-dimethoxy-1'-methyl-1'-oxidospiro[6H-benzo[b][1]benzothiepine-5,4'-piperidin-1-ium]?
3,8-dimethoxy-1'-methyl-1'-oxidospiro[6H-benzo[b][1]benzothiepine-5,4'-piperidin-1-ium] has a molecular weight of 371.50 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethoxy-1'-methyl-1'-oxidospiro[6H-benzo[b][1]benzothiepine-5,4'-piperidin-1-ium] is sourced from PubChem (CID 88788680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).