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

C40H38N2S2Si+2 — CID 91121117

IUPAC4,8-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
SMILESCc1cccc2[n+]1CSc1c-2cccc1[Si](C)(c1ccccc1)c1ccccc1.Cc1cccc2c1SC[n+]1c(C)cccc1-2
InChIInChI=1S/C26H24NSSi.C14H14NS/c1-20-11-9-17-24-23-16-10-18-25(26(23)28-19-27(20)24)29(2,21-12-5-3-6-13-21)22-14-7-4-8-15-22;1-10-5-3-7-12-13-8-4-6-11(2)15(13)9-16-14(10)12/h3-18H,19H2,1-2H3;3-8H,9H2,1-2H3/q2*+1
InChIKeyOVSKSYCUSWBHFJ-UHFFFAOYSA-N
MW638.98 g/mol
LogP7.43
Rot. Bonds3

About 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

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 (PubChem CID 91121117) has the molecular formula C40H38N2S2Si+2 and a molecular weight of 638.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,8-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
PubChem CID91121117
Molecular FormulaC40H38N2S2Si+2
Molecular Weight638.98 g/mol
Exact Mass638.22
IUPAC Name4,8-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
SMILESCc1cccc2[n+]1CSc1c-2cccc1[Si](C)(c1ccccc1)c1ccccc1.Cc1cccc2c1SC[n+]1c(C)cccc1-2
InChIInChI=1S/C26H24NSSi.C14H14NS/c1-20-11-9-17-24-23-16-10-18-25(26(23)28-19-27(20)24)29(2,21-12-5-3-6-13-21)22-14-7-4-8-15-22;1-10-5-3-7-12-13-8-4-6-11(2)15(13)9-16-14(10)12/h3-18H,19H2,1-2H3;3-8H,9H2,1-2H3/q2*+1
InChIKeyOVSKSYCUSWBHFJ-UHFFFAOYSA-N
XLogP7.43
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.98
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc2[n+]1CSc1c-2cccc1[Si](C)(c1ccccc1)c1ccccc1.Cc1cccc2c1SC[n+]1c(C)cccc1-2.
What is the InChIKey of 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?
The InChIKey is OVSKSYCUSWBHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24NSSi.C14H14NS/c1-20-11-9-17-24-23-16-10-18-25(26(23)28-19-27(20)24)29(2,21-12-5-3-6-13-21)22-14-7-4-8-15-22;1-10-5-3-7-12-13-8-4-6-11(2)15(13)9-16-14(10)12/h3-18H,19H2,1-2H3;3-8H,9H2,1-2H3/q2*+1.
What are the key properties of 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?
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 has a molecular weight of 638.98 g/mol, XLogP of 7.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91121117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).