3-methoxy-8-methyl-2H-1,3-benzothiazin-3-ium;(8-methyl-2H-1,3-benzothiazin-3-ium-3-yl)-triphenylsilane

C37H36N2OS2Si+2 — CID 90919245

IUPAC3-methoxy-8-methyl-2H-1,3-benzothiazin-3-ium;(8-methyl-2H-1,3-benzothiazin-3-ium-3-yl)-triphenylsilane
SMILESCO[N+]1=Cc2cccc(C)c2SC1.Cc1cccc2c1SC[N+]([Si](c1ccccc1)(c1ccccc1)c1ccccc1)=C2
InChIInChI=1S/C27H24NSSi.C10H12NOS/c1-22-12-11-13-23-20-28(21-29-27(22)23)30(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26;1-8-4-3-5-9-6-11(12-2)7-13-10(8)9/h2-20H,21H2,1H3;3-6H,7H2,1-2H3/q2*+1
InChIKeyVNBKDLXPALPXAH-UHFFFAOYSA-N
MW616.93 g/mol
LogP6.21
Rot. Bonds5

About 3-methoxy-8-methyl-2H-1,3-benzothiazin-3-ium;(8-methyl-2H-1,3-benzothiazin-3-ium-3-yl)-triphenylsilane

3-methoxy-8-methyl-2H-1,3-benzothiazin-3-ium;(8-methyl-2H-1,3-benzothiazin-3-ium-3-yl)-triphenylsilane (PubChem CID 90919245) has the molecular formula C37H36N2OS2Si+2 and a molecular weight of 616.93 g/mol. Its IUPAC name is 3-methoxy-8-methyl-2H-1,3-benzothiazin-3-ium;(8-methyl-2H-1,3-benzothiazin-3-ium-3-yl)-triphenylsilane.

Molecular Properties

Compound Name3-methoxy-8-methyl-2H-1,3-benzothiazin-3-ium;(8-methyl-2H-1,3-benzothiazin-3-ium-3-yl)-triphenylsilane
PubChem CID90919245
Molecular FormulaC37H36N2OS2Si+2
Molecular Weight616.93 g/mol
Exact Mass616.20
IUPAC Name3-methoxy-8-methyl-2H-1,3-benzothiazin-3-ium;(8-methyl-2H-1,3-benzothiazin-3-ium-3-yl)-triphenylsilane
SMILESCO[N+]1=Cc2cccc(C)c2SC1.Cc1cccc2c1SC[N+]([Si](c1ccccc1)(c1ccccc1)c1ccccc1)=C2
InChIInChI=1S/C27H24NSSi.C10H12NOS/c1-22-12-11-13-23-20-28(21-29-27(22)23)30(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26;1-8-4-3-5-9-6-11(12-2)7-13-10(8)9/h2-20H,21H2,1H3;3-6H,7H2,1-2H3/q2*+1
InChIKeyVNBKDLXPALPXAH-UHFFFAOYSA-N
XLogP6.21
TPSA15.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.93
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-methyl-2H-1,3-benzothiazin-3-ium;8-methyl-3-(1,3,5-triazin-2-yl)-2H-1,3-benzothiazin-3-ium
CID 91397948
4,8-dimethyl-6H-pyrido[1,2-c][1,3]benzothiazin-7-ium;methyl-(8-methyl-6H-pyrido[1,2-c][1,3]benzothiazin-7-ium-4-yl)-diphenylsilane
CID 91121117
methyl-(8-methyl-6H-pyrido[1,2-c][1,3]benzothiazin-7-ium-4-yl)-diphenylsilane
CID 21342919
8'-methyl-3,3'-diphenyl-2,2'-spirobi[1,3-benzothiazin-3-ium]
CID 21342699
8-ethynyl-3-phenyl-2H-1,3-benzothiazin-3-ium
CID 21342672
benzene;1,2-xylene
CID 161464493
3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium
CID 22968135
4-methyl-10-(2-methylphenyl)indeno[2,1-a]indene
CID 134955954
2-methyl-1-(2-methylphenyl)-1H-isoindol-2-ium
CID 140889697
9-ethyl-1-methyl-9H-fluorene
CID 15584367
toluene;pentakis(1,2-xylene)
CID 173348315
toluene;bis(1,2-xylene)
CID 174594728

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-8-methyl-2H-1,3-benzothiazin-3-ium;(8-methyl-2H-1,3-benzothiazin-3-ium-3-yl)-triphenylsilane?
The IUPAC name of 3-methoxy-8-methyl-2H-1,3-benzothiazin-3-ium;(8-methyl-2H-1,3-benzothiazin-3-ium-3-yl)-triphenylsilane (CID 90919245) is 3-methoxy-8-methyl-2H-1,3-benzothiazin-3-ium;(8-methyl-2H-1,3-benzothiazin-3-ium-3-yl)-triphenylsilane.
What is the SMILES notation for 3-methoxy-8-methyl-2H-1,3-benzothiazin-3-ium;(8-methyl-2H-1,3-benzothiazin-3-ium-3-yl)-triphenylsilane?
The canonical SMILES for 3-methoxy-8-methyl-2H-1,3-benzothiazin-3-ium;(8-methyl-2H-1,3-benzothiazin-3-ium-3-yl)-triphenylsilane is CO[N+]1=Cc2cccc(C)c2SC1.Cc1cccc2c1SC[N+]([Si](c1ccccc1)(c1ccccc1)c1ccccc1)=C2.
What is the InChIKey of 3-methoxy-8-methyl-2H-1,3-benzothiazin-3-ium;(8-methyl-2H-1,3-benzothiazin-3-ium-3-yl)-triphenylsilane?
The InChIKey is VNBKDLXPALPXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24NSSi.C10H12NOS/c1-22-12-11-13-23-20-28(21-29-27(22)23)30(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26;1-8-4-3-5-9-6-11(12-2)7-13-10(8)9/h2-20H,21H2,1H3;3-6H,7H2,1-2H3/q2*+1.
What are the key properties of 3-methoxy-8-methyl-2H-1,3-benzothiazin-3-ium;(8-methyl-2H-1,3-benzothiazin-3-ium-3-yl)-triphenylsilane?
3-methoxy-8-methyl-2H-1,3-benzothiazin-3-ium;(8-methyl-2H-1,3-benzothiazin-3-ium-3-yl)-triphenylsilane has a molecular weight of 616.93 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-8-methyl-2H-1,3-benzothiazin-3-ium;(8-methyl-2H-1,3-benzothiazin-3-ium-3-yl)-triphenylsilane is sourced from PubChem (CID 90919245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).