8'-methyl-3,3'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium]

C28H22N2S2+2 — CID 21342699

IUPAC8'-methyl-3,3'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium]
SMILESCc1cccc2c1SC1(Sc3ccccc3C=[N+]1c1ccccc1)[N+](c1ccccc1)=C2
InChIInChI=1S/C28H22N2S2/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
InChIKeyAKAWLCDNIDXXKG-UHFFFAOYSA-N
MW450.63 g/mol
LogP7.04
Rot. Bonds2

About 8'-methyl-3,3'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium]

8'-methyl-3,3'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium] (PubChem CID 21342699) has the molecular formula C28H22N2S2+2 and a molecular weight of 450.63 g/mol. Its IUPAC name is 8'-methyl-3,3'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium].

Molecular Properties

Compound Name8'-methyl-3,3'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium]
PubChem CID21342699
Molecular FormulaC28H22N2S2+2
Molecular Weight450.63 g/mol
Exact Mass450.12
IUPAC Name8'-methyl-3,3'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium]
SMILESCc1cccc2c1SC1(Sc3ccccc3C=[N+]1c1ccccc1)[N+](c1ccccc1)=C2
InChIInChI=1S/C28H22N2S2/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
InChIKeyAKAWLCDNIDXXKG-UHFFFAOYSA-N
XLogP7.04
TPSA6.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 8'-methyl-3,3'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium]?
The IUPAC name of 8'-methyl-3,3'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium] (CID 21342699) is 8'-methyl-3,3'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium].
What is the SMILES notation for 8'-methyl-3,3'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium]?
The canonical SMILES for 8'-methyl-3,3'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium] is Cc1cccc2c1SC1(Sc3ccccc3C=[N+]1c1ccccc1)[N+](c1ccccc1)=C2.
What is the InChIKey of 8'-methyl-3,3'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium]?
The InChIKey is AKAWLCDNIDXXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2S2/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'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium]?
8'-methyl-3,3'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium] has a molecular weight of 450.63 g/mol, XLogP of 7.04, 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'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium] is sourced from PubChem (CID 21342699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).