8,8'-dimethyl-3'-(2-methylphenyl)-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]

C30H26N2OS+2 — CID 21342625

IUPAC8,8'-dimethyl-3'-(2-methylphenyl)-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]
SMILESCc1ccccc1[N+]1=Cc2cccc(C)c2OC12Sc1c(C)cccc1C=[N+]2c1ccccc1
InChIInChI=1S/C30H26N2OS/c1-21-11-7-8-18-27(21)32-19-24-14-9-12-22(2)28(24)33-30(32)31(26-16-5-4-6-17-26)20-25-15-10-13-23(3)29(25)34-30/h4-20H,1-3H3/q+2
InChIKeyMTZOLEYBNFWAAI-UHFFFAOYSA-N
MW462.62 g/mol
LogP6.95
Rot. Bonds2

About 8,8'-dimethyl-3'-(2-methylphenyl)-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]

8,8'-dimethyl-3'-(2-methylphenyl)-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] (PubChem CID 21342625) has the molecular formula C30H26N2OS+2 and a molecular weight of 462.62 g/mol. Its IUPAC name is 8,8'-dimethyl-3'-(2-methylphenyl)-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium].

Molecular Properties

Compound Name8,8'-dimethyl-3'-(2-methylphenyl)-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]
PubChem CID21342625
Molecular FormulaC30H26N2OS+2
Molecular Weight462.62 g/mol
Exact Mass462.18
IUPAC Name8,8'-dimethyl-3'-(2-methylphenyl)-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]
SMILESCc1ccccc1[N+]1=Cc2cccc(C)c2OC12Sc1c(C)cccc1C=[N+]2c1ccccc1
InChIInChI=1S/C30H26N2OS/c1-21-11-7-8-18-27(21)32-19-24-14-9-12-22(2)28(24)33-30(32)31(26-16-5-4-6-17-26)20-25-15-10-13-23(3)29(25)34-30/h4-20H,1-3H3/q+2
InChIKeyMTZOLEYBNFWAAI-UHFFFAOYSA-N
XLogP6.95
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 ≤ 56.95
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'-(2-methylphenyl)-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]?
The IUPAC name of 8,8'-dimethyl-3'-(2-methylphenyl)-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] (CID 21342625) is 8,8'-dimethyl-3'-(2-methylphenyl)-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium].
What is the SMILES notation for 8,8'-dimethyl-3'-(2-methylphenyl)-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]?
The canonical SMILES for 8,8'-dimethyl-3'-(2-methylphenyl)-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] is Cc1ccccc1[N+]1=Cc2cccc(C)c2OC12Sc1c(C)cccc1C=[N+]2c1ccccc1.
What is the InChIKey of 8,8'-dimethyl-3'-(2-methylphenyl)-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]?
The InChIKey is MTZOLEYBNFWAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2OS/c1-21-11-7-8-18-27(21)32-19-24-14-9-12-22(2)28(24)33-30(32)31(26-16-5-4-6-17-26)20-25-15-10-13-23(3)29(25)34-30/h4-20H,1-3H3/q+2.
What are the key properties of 8,8'-dimethyl-3'-(2-methylphenyl)-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]?
8,8'-dimethyl-3'-(2-methylphenyl)-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] has a molecular weight of 462.62 g/mol, XLogP of 6.95, 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'-(2-methylphenyl)-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] is sourced from PubChem (CID 21342625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).