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

C29H24N2OS+2 — CID 21342630

IUPAC8,8'-dimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]
SMILESCc1cccc2c1OC1(Sc3c(C)cccc3C=[N+]1c1ccccc1)[N+](c1ccccc1)=C2
InChIInChI=1S/C29H24N2OS/c1-21-11-9-13-23-19-30(25-15-5-3-6-16-25)29(32-27(21)23)31(26-17-7-4-8-18-26)20-24-14-10-12-22(2)28(24)33-29/h3-20H,1-2H3/q+2
InChIKeyKPPUZKLPVPZIAX-UHFFFAOYSA-N
MW448.59 g/mol
LogP6.64
Rot. Bonds2

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

8,8'-dimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] (PubChem CID 21342630) has the molecular formula C29H24N2OS+2 and a molecular weight of 448.59 g/mol. Its IUPAC name is 8,8'-dimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium].

Molecular Properties

Compound Name8,8'-dimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]
PubChem CID21342630
Molecular FormulaC29H24N2OS+2
Molecular Weight448.59 g/mol
Exact Mass448.16
IUPAC Name8,8'-dimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]
SMILESCc1cccc2c1OC1(Sc3c(C)cccc3C=[N+]1c1ccccc1)[N+](c1ccccc1)=C2
InChIInChI=1S/C29H24N2OS/c1-21-11-9-13-23-19-30(25-15-5-3-6-16-25)29(32-27(21)23)31(26-17-7-4-8-18-26)20-24-14-10-12-22(2)28(24)33-29/h3-20H,1-2H3/q+2
InChIKeyKPPUZKLPVPZIAX-UHFFFAOYSA-N
XLogP6.64
TPSA15.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 56.64
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 8,8'-dimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]?
The IUPAC name of 8,8'-dimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] (CID 21342630) is 8,8'-dimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium].
What is the SMILES notation for 8,8'-dimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]?
The canonical SMILES for 8,8'-dimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] is Cc1cccc2c1OC1(Sc3c(C)cccc3C=[N+]1c1ccccc1)[N+](c1ccccc1)=C2.
What is the InChIKey of 8,8'-dimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]?
The InChIKey is KPPUZKLPVPZIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2OS/c1-21-11-9-13-23-19-30(25-15-5-3-6-16-25)29(32-27(21)23)31(26-17-7-4-8-18-26)20-24-14-10-12-22(2)28(24)33-29/h3-20H,1-2H3/q+2.
What are the key properties of 8,8'-dimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]?
8,8'-dimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] has a molecular weight of 448.59 g/mol, XLogP of 6.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8'-dimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] is sourced from PubChem (CID 21342630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).