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

C26H26N8O2S2+2 — CID 91397948

IUPAC3-(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
SMILESCOc1nc(OC)nc([N+]2=Cc3cccc(C)c3SC2)n1.Cc1cccc2c1SC[N+](c1ncncn1)=C2
InChIInChI=1S/C14H15N4O2S.C12H11N4S/c1-9-5-4-6-10-7-18(8-21-11(9)10)12-15-13(19-2)17-14(16-12)20-3;1-9-3-2-4-10-5-16(8-17-11(9)10)12-14-6-13-7-15-12/h4-7H,8H2,1-3H3;2-7H,8H2,1H3/q2*+1
InChIKeyBFFDIOYMIATEOU-UHFFFAOYSA-N
MW546.68 g/mol
LogP4.03
Rot. Bonds4

About 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

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 (PubChem CID 91397948) has the molecular formula C26H26N8O2S2+2 and a molecular weight of 546.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID91397948
Molecular FormulaC26H26N8O2S2+2
Molecular Weight546.68 g/mol
Exact Mass546.16
IUPAC Name3-(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
SMILESCOc1nc(OC)nc([N+]2=Cc3cccc(C)c3SC2)n1.Cc1cccc2c1SC[N+](c1ncncn1)=C2
InChIInChI=1S/C14H15N4O2S.C12H11N4S/c1-9-5-4-6-10-7-18(8-21-11(9)10)12-15-13(19-2)17-14(16-12)20-3;1-9-3-2-4-10-5-16(8-17-11(9)10)12-14-6-13-7-15-12/h4-7H,8H2,1-3H3;2-7H,8H2,1H3/q2*+1
InChIKeyBFFDIOYMIATEOU-UHFFFAOYSA-N
XLogP4.03
TPSA101.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.68
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(1,3,5-triazin-2-yl)-2H-1,3-benzoxazin-3-ium
CID 91328034
3-methoxy-8-methyl-2H-1,3-benzothiazin-3-ium;(8-methyl-2H-1,3-benzothiazin-3-ium-3-yl)-triphenylsilane
CID 90919245
2,4-dimethoxy-6-(1,3,5-triazin-2-yl)-1,3,5-triazine
CID 172788386
1-(4,6-dimethoxy-1,3,5-triazin-2-yl)quinolin-1-ium
CID 156770604
3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium
CID 22968135
4-(2,3-dimethylphenoxy)-6-methoxy-N-methyl-1,3,5-triazin-2-amine
CID 80864002
8-ethynyl-3-phenyl-2H-1,3-benzothiazin-3-ium
CID 21342672
1-(4,6-dimethoxy-1,3,5-triazin-2-yl)pyridin-1-ium-3-ol
CID 3796853
2,4-dimethoxy-6-(3-methylphenoxy)-1,3,5-triazine
CID 121014438
2-methoxy-5-(6-methyl-3-pyridinyl)pyrimidine
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2-methoxy-8-methyl-[1,2,4]triazolo[1,5-a]pyridine
CID 116989886
3-methoxy-2,7-dimethyl-1H-indene
CID 23625905

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(OC)nc([N+]2=Cc3cccc(C)c3SC2)n1.Cc1cccc2c1SC[N+](c1ncncn1)=C2.
What is the InChIKey of 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?
The InChIKey is BFFDIOYMIATEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N4O2S.C12H11N4S/c1-9-5-4-6-10-7-18(8-21-11(9)10)12-15-13(19-2)17-14(16-12)20-3;1-9-3-2-4-10-5-16(8-17-11(9)10)12-14-6-13-7-15-12/h4-7H,8H2,1-3H3;2-7H,8H2,1H3/q2*+1.
What are the key properties of 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?
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 has a molecular weight of 546.68 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91397948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).