8-methyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]

C28H22N2OS+2 — CID 21342698

IUPAC8-methyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]
SMILESCc1cccc2c1SC1(Oc3ccccc3C=[N+]1c1ccccc1)[N+](c1ccccc1)=C2
InChIInChI=1S/C28H22N2OS/c1-21-11-10-13-23-20-30(25-16-6-3-7-17-25)28(32-27(21)23)29(24-14-4-2-5-15-24)19-22-12-8-9-18-26(22)31-28/h2-20H,1H3/q+2
InChIKeyNMNYQBHEFPDNRB-UHFFFAOYSA-N
MW434.56 g/mol
LogP6.33
Rot. Bonds2

About 8-methyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]

8-methyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] (PubChem CID 21342698) has the molecular formula C28H22N2OS+2 and a molecular weight of 434.56 g/mol. Its IUPAC name is 8-methyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium].

Molecular Properties

Compound Name8-methyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]
PubChem CID21342698
Molecular FormulaC28H22N2OS+2
Molecular Weight434.56 g/mol
Exact Mass434.14
IUPAC Name8-methyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]
SMILESCc1cccc2c1SC1(Oc3ccccc3C=[N+]1c1ccccc1)[N+](c1ccccc1)=C2
InChIInChI=1S/C28H22N2OS/c1-21-11-10-13-23-20-30(25-16-6-3-7-17-25)28(32-27(21)23)29(24-14-4-2-5-15-24)19-22-12-8-9-18-26(22)31-28/h2-20H,1H3/q+2
InChIKeyNMNYQBHEFPDNRB-UHFFFAOYSA-N
XLogP6.33
TPSA15.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-methyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]?
The IUPAC name of 8-methyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] (CID 21342698) is 8-methyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium].
What is the SMILES notation for 8-methyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]?
The canonical SMILES for 8-methyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] is Cc1cccc2c1SC1(Oc3ccccc3C=[N+]1c1ccccc1)[N+](c1ccccc1)=C2.
What is the InChIKey of 8-methyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]?
The InChIKey is NMNYQBHEFPDNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2OS/c1-21-11-10-13-23-20-30(25-16-6-3-7-17-25)28(32-27(21)23)29(24-14-4-2-5-15-24)19-22-12-8-9-18-26(22)31-28/h2-20H,1H3/q+2.
What are the key properties of 8-methyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]?
8-methyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] has a molecular weight of 434.56 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] is sourced from PubChem (CID 21342698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).