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

C30H26N2O2S+2 — CID 21342534

IUPAC6'-methoxy-8,8'-dimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]
SMILESCOc1cc(C)c2c(c1)C=[N+](c1ccccc1)C1(O2)Sc2c(C)cccc2C=[N+]1c1ccccc1
InChIInChI=1S/C30H26N2O2S/c1-21-11-10-12-23-19-31(25-13-6-4-7-14-25)30(35-29(21)23)32(26-15-8-5-9-16-26)20-24-18-27(33-3)17-22(2)28(24)34-30/h4-20H,1-3H3/q+2
InChIKeyYTSRNMOUVBJUEJ-UHFFFAOYSA-N
MW478.62 g/mol
LogP6.65
Rot. Bonds3

About 6'-methoxy-8,8'-dimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]

6'-methoxy-8,8'-dimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] (PubChem CID 21342534) has the molecular formula C30H26N2O2S+2 and a molecular weight of 478.62 g/mol. Its IUPAC name is 6'-methoxy-8,8'-dimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium].

Molecular Properties

Compound Name6'-methoxy-8,8'-dimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]
PubChem CID21342534
Molecular FormulaC30H26N2O2S+2
Molecular Weight478.62 g/mol
Exact Mass478.17
IUPAC Name6'-methoxy-8,8'-dimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]
SMILESCOc1cc(C)c2c(c1)C=[N+](c1ccccc1)C1(O2)Sc2c(C)cccc2C=[N+]1c1ccccc1
InChIInChI=1S/C30H26N2O2S/c1-21-11-10-12-23-19-31(25-13-6-4-7-14-25)30(35-29(21)23)32(26-15-8-5-9-16-26)20-24-18-27(33-3)17-22(2)28(24)34-30/h4-20H,1-3H3/q+2
InChIKeyYTSRNMOUVBJUEJ-UHFFFAOYSA-N
XLogP6.65
TPSA24.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.62
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6'-methoxy-8,8'-dimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]?
The IUPAC name of 6'-methoxy-8,8'-dimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] (CID 21342534) is 6'-methoxy-8,8'-dimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium].
What is the SMILES notation for 6'-methoxy-8,8'-dimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]?
The canonical SMILES for 6'-methoxy-8,8'-dimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] is COc1cc(C)c2c(c1)C=[N+](c1ccccc1)C1(O2)Sc2c(C)cccc2C=[N+]1c1ccccc1.
What is the InChIKey of 6'-methoxy-8,8'-dimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]?
The InChIKey is YTSRNMOUVBJUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O2S/c1-21-11-10-12-23-19-31(25-13-6-4-7-14-25)30(35-29(21)23)32(26-15-8-5-9-16-26)20-24-18-27(33-3)17-22(2)28(24)34-30/h4-20H,1-3H3/q+2.
What are the key properties of 6'-methoxy-8,8'-dimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]?
6'-methoxy-8,8'-dimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] has a molecular weight of 478.62 g/mol, XLogP of 6.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-methoxy-8,8'-dimethyl-3,3'-diphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] is sourced from PubChem (CID 21342534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).