7-methoxy-1',3-dimethyl-1'-oxidospiro[5H-benzo[b][1]benzothiepine-6,4'-piperidin-1-ium]

C21H25NO2S — CID 88781147

IUPAC7-methoxy-1',3-dimethyl-1'-oxidospiro[5H-benzo[b][1]benzothiepine-6,4'-piperidin-1-ium]
SMILESCOc1cccc2c1C1(CC[N+](C)([O-])CC1)Cc1cc(C)ccc1S2
InChIInChI=1S/C21H25NO2S/c1-15-7-8-18-16(13-15)14-21(9-11-22(2,23)12-10-21)20-17(24-3)5-4-6-19(20)25-18/h4-8,13H,9-12,14H2,1-3H3
InChIKeyGEJKFCSFLUKRQY-UHFFFAOYSA-N
MW355.50 g/mol
LogP4.69
Rot. Bonds1

About 7-methoxy-1',3-dimethyl-1'-oxidospiro[5H-benzo[b][1]benzothiepine-6,4'-piperidin-1-ium]

7-methoxy-1',3-dimethyl-1'-oxidospiro[5H-benzo[b][1]benzothiepine-6,4'-piperidin-1-ium] (PubChem CID 88781147) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is 7-methoxy-1',3-dimethyl-1'-oxidospiro[5H-benzo[b][1]benzothiepine-6,4'-piperidin-1-ium].

Molecular Properties

Compound Name7-methoxy-1',3-dimethyl-1'-oxidospiro[5H-benzo[b][1]benzothiepine-6,4'-piperidin-1-ium]
PubChem CID88781147
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name7-methoxy-1',3-dimethyl-1'-oxidospiro[5H-benzo[b][1]benzothiepine-6,4'-piperidin-1-ium]
SMILESCOc1cccc2c1C1(CC[N+](C)([O-])CC1)Cc1cc(C)ccc1S2
InChIInChI=1S/C21H25NO2S/c1-15-7-8-18-16(13-15)14-21(9-11-22(2,23)12-10-21)20-17(24-3)5-4-6-19(20)25-18/h4-8,13H,9-12,14H2,1-3H3
InChIKeyGEJKFCSFLUKRQY-UHFFFAOYSA-N
XLogP4.69
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 7-methoxy-1',3-dimethyl-1'-oxidospiro[5H-benzo[b][1]benzothiepine-6,4'-piperidin-1-ium]?
The IUPAC name of 7-methoxy-1',3-dimethyl-1'-oxidospiro[5H-benzo[b][1]benzothiepine-6,4'-piperidin-1-ium] (CID 88781147) is 7-methoxy-1',3-dimethyl-1'-oxidospiro[5H-benzo[b][1]benzothiepine-6,4'-piperidin-1-ium].
What is the SMILES notation for 7-methoxy-1',3-dimethyl-1'-oxidospiro[5H-benzo[b][1]benzothiepine-6,4'-piperidin-1-ium]?
The canonical SMILES for 7-methoxy-1',3-dimethyl-1'-oxidospiro[5H-benzo[b][1]benzothiepine-6,4'-piperidin-1-ium] is COc1cccc2c1C1(CC[N+](C)([O-])CC1)Cc1cc(C)ccc1S2.
What is the InChIKey of 7-methoxy-1',3-dimethyl-1'-oxidospiro[5H-benzo[b][1]benzothiepine-6,4'-piperidin-1-ium]?
The InChIKey is GEJKFCSFLUKRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-15-7-8-18-16(13-15)14-21(9-11-22(2,23)12-10-21)20-17(24-3)5-4-6-19(20)25-18/h4-8,13H,9-12,14H2,1-3H3.
What are the key properties of 7-methoxy-1',3-dimethyl-1'-oxidospiro[5H-benzo[b][1]benzothiepine-6,4'-piperidin-1-ium]?
7-methoxy-1',3-dimethyl-1'-oxidospiro[5H-benzo[b][1]benzothiepine-6,4'-piperidin-1-ium] has a molecular weight of 355.50 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1',3-dimethyl-1'-oxidospiro[5H-benzo[b][1]benzothiepine-6,4'-piperidin-1-ium] is sourced from PubChem (CID 88781147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).