8,8'-dimethyl-3'-naphthalen-1-yl-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]

C33H26N2OS+2 — CID 21342628

IUPAC8,8'-dimethyl-3'-naphthalen-1-yl-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]
SMILESCc1cccc2c1OC1(Sc3c(C)cccc3C=[N+]1c1ccccc1)[N+](c1cccc3ccccc13)=C2
InChIInChI=1S/C33H26N2OS/c1-23-11-8-15-26-21-35(30-20-10-14-25-13-6-7-19-29(25)30)33(36-31(23)26)34(28-17-4-3-5-18-28)22-27-16-9-12-24(2)32(27)37-33/h3-22H,1-2H3/q+2
InChIKeyLQUZWATYXMSELS-UHFFFAOYSA-N
MW498.65 g/mol
LogP7.79
Rot. Bonds2

About 8,8'-dimethyl-3'-naphthalen-1-yl-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]

8,8'-dimethyl-3'-naphthalen-1-yl-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] (PubChem CID 21342628) has the molecular formula C33H26N2OS+2 and a molecular weight of 498.65 g/mol. Its IUPAC name is 8,8'-dimethyl-3'-naphthalen-1-yl-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium].

Molecular Properties

Compound Name8,8'-dimethyl-3'-naphthalen-1-yl-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]
PubChem CID21342628
Molecular FormulaC33H26N2OS+2
Molecular Weight498.65 g/mol
Exact Mass498.18
IUPAC Name8,8'-dimethyl-3'-naphthalen-1-yl-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]
SMILESCc1cccc2c1OC1(Sc3c(C)cccc3C=[N+]1c1ccccc1)[N+](c1cccc3ccccc13)=C2
InChIInChI=1S/C33H26N2OS/c1-23-11-8-15-26-21-35(30-20-10-14-25-13-6-7-19-29(25)30)33(36-31(23)26)34(28-17-4-3-5-18-28)22-27-16-9-12-24(2)32(27)37-33/h3-22H,1-2H3/q+2
InChIKeyLQUZWATYXMSELS-UHFFFAOYSA-N
XLogP7.79
TPSA15.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 57.79
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'-naphthalen-1-yl-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]?
The IUPAC name of 8,8'-dimethyl-3'-naphthalen-1-yl-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] (CID 21342628) is 8,8'-dimethyl-3'-naphthalen-1-yl-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium].
What is the SMILES notation for 8,8'-dimethyl-3'-naphthalen-1-yl-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]?
The canonical SMILES for 8,8'-dimethyl-3'-naphthalen-1-yl-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] is Cc1cccc2c1OC1(Sc3c(C)cccc3C=[N+]1c1ccccc1)[N+](c1cccc3ccccc13)=C2.
What is the InChIKey of 8,8'-dimethyl-3'-naphthalen-1-yl-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]?
The InChIKey is LQUZWATYXMSELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2OS/c1-23-11-8-15-26-21-35(30-20-10-14-25-13-6-7-19-29(25)30)33(36-31(23)26)34(28-17-4-3-5-18-28)22-27-16-9-12-24(2)32(27)37-33/h3-22H,1-2H3/q+2.
What are the key properties of 8,8'-dimethyl-3'-naphthalen-1-yl-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]?
8,8'-dimethyl-3'-naphthalen-1-yl-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] has a molecular weight of 498.65 g/mol, XLogP of 7.79, 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'-naphthalen-1-yl-3-phenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] is sourced from PubChem (CID 21342628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).