6'-methoxy-8,8'-dimethyl-3,3'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium]

C30H26N2OS2+2 — CID 21342535

IUPAC6'-methoxy-8,8'-dimethyl-3,3'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium]
SMILESCOc1cc(C)c2c(c1)C=[N+](c1ccccc1)C1(Sc3c(C)cccc3C=[N+]1c1ccccc1)S2
InChIInChI=1S/C30H26N2OS2/c1-21-11-10-12-23-19-31(25-13-6-4-7-14-25)30(34-28(21)23)32(26-15-8-5-9-16-26)20-24-18-27(33-3)17-22(2)29(24)35-30/h4-20H,1-3H3/q+2
InChIKeyOOKOPGPRCJFYST-UHFFFAOYSA-N
MW494.69 g/mol
LogP7.36
Rot. Bonds3

About 6'-methoxy-8,8'-dimethyl-3,3'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium]

6'-methoxy-8,8'-dimethyl-3,3'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium] (PubChem CID 21342535) has the molecular formula C30H26N2OS2+2 and a molecular weight of 494.69 g/mol. Its IUPAC name is 6'-methoxy-8,8'-dimethyl-3,3'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium].

Molecular Properties

Compound Name6'-methoxy-8,8'-dimethyl-3,3'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium]
PubChem CID21342535
Molecular FormulaC30H26N2OS2+2
Molecular Weight494.69 g/mol
Exact Mass494.15
IUPAC Name6'-methoxy-8,8'-dimethyl-3,3'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium]
SMILESCOc1cc(C)c2c(c1)C=[N+](c1ccccc1)C1(Sc3c(C)cccc3C=[N+]1c1ccccc1)S2
InChIInChI=1S/C30H26N2OS2/c1-21-11-10-12-23-19-31(25-13-6-4-7-14-25)30(34-28(21)23)32(26-15-8-5-9-16-26)20-24-18-27(33-3)17-22(2)29(24)35-30/h4-20H,1-3H3/q+2
InChIKeyOOKOPGPRCJFYST-UHFFFAOYSA-N
XLogP7.36
TPSA15.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.69
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6'-methoxy-8,8'-dimethyl-3,3'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium]?
The IUPAC name of 6'-methoxy-8,8'-dimethyl-3,3'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium] (CID 21342535) is 6'-methoxy-8,8'-dimethyl-3,3'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium].
What is the SMILES notation for 6'-methoxy-8,8'-dimethyl-3,3'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium]?
The canonical SMILES for 6'-methoxy-8,8'-dimethyl-3,3'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium] is COc1cc(C)c2c(c1)C=[N+](c1ccccc1)C1(Sc3c(C)cccc3C=[N+]1c1ccccc1)S2.
What is the InChIKey of 6'-methoxy-8,8'-dimethyl-3,3'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium]?
The InChIKey is OOKOPGPRCJFYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2OS2/c1-21-11-10-12-23-19-31(25-13-6-4-7-14-25)30(34-28(21)23)32(26-15-8-5-9-16-26)20-24-18-27(33-3)17-22(2)29(24)35-30/h4-20H,1-3H3/q+2.
What are the key properties of 6'-methoxy-8,8'-dimethyl-3,3'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium]?
6'-methoxy-8,8'-dimethyl-3,3'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium] has a molecular weight of 494.69 g/mol, XLogP of 7.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-methoxy-8,8'-dimethyl-3,3'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium] is sourced from PubChem (CID 21342535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).