4',8,8'-trimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]

C30H26N2OS+2 — CID 21342303

IUPAC4',8,8'-trimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]
SMILESCC1=[N+](c2ccccc2)C2(Oc3c(C)cccc31)Sc1c(C)cccc1C=[N+]2c1ccccc1
InChIInChI=1S/C30H26N2OS/c1-21-12-11-19-27-23(3)32(26-17-8-5-9-18-26)30(33-28(21)27)31(25-15-6-4-7-16-25)20-24-14-10-13-22(2)29(24)34-30/h4-20H,1-3H3/q+2
InChIKeyFACNOWHHVHGPLH-UHFFFAOYSA-N
MW462.62 g/mol
LogP7.03
Rot. Bonds2

About 4',8,8'-trimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]

4',8,8'-trimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] (PubChem CID 21342303) has the molecular formula C30H26N2OS+2 and a molecular weight of 462.62 g/mol. Its IUPAC name is 4',8,8'-trimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium].

Molecular Properties

Compound Name4',8,8'-trimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]
PubChem CID21342303
Molecular FormulaC30H26N2OS+2
Molecular Weight462.62 g/mol
Exact Mass462.18
IUPAC Name4',8,8'-trimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]
SMILESCC1=[N+](c2ccccc2)C2(Oc3c(C)cccc31)Sc1c(C)cccc1C=[N+]2c1ccccc1
InChIInChI=1S/C30H26N2OS/c1-21-12-11-19-27-23(3)32(26-17-8-5-9-18-26)30(33-28(21)27)31(25-15-6-4-7-16-25)20-24-14-10-13-22(2)29(24)34-30/h4-20H,1-3H3/q+2
InChIKeyFACNOWHHVHGPLH-UHFFFAOYSA-N
XLogP7.03
TPSA15.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 57.03
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 4',8,8'-trimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]?
The IUPAC name of 4',8,8'-trimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] (CID 21342303) is 4',8,8'-trimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium].
What is the SMILES notation for 4',8,8'-trimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]?
The canonical SMILES for 4',8,8'-trimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] is CC1=[N+](c2ccccc2)C2(Oc3c(C)cccc31)Sc1c(C)cccc1C=[N+]2c1ccccc1.
What is the InChIKey of 4',8,8'-trimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]?
The InChIKey is FACNOWHHVHGPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2OS/c1-21-12-11-19-27-23(3)32(26-17-8-5-9-18-26)30(33-28(21)27)31(25-15-6-4-7-16-25)20-24-14-10-13-22(2)29(24)34-30/h4-20H,1-3H3/q+2.
What are the key properties of 4',8,8'-trimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]?
4',8,8'-trimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] has a molecular weight of 462.62 g/mol, XLogP of 7.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4',8,8'-trimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] is sourced from PubChem (CID 21342303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).