bis(1,1-dioxo-1,2-benzothiazol-3-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium

C26H20N4O6S2 — CID 139194629

IUPACbis(1,1-dioxo-1,2-benzothiazol-3-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium
SMILESC(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.O=S1(=O)N=C([O-])c2ccccc21.O=S1(=O)N=C([O-])c2ccccc21
InChIInChI=1S/C12H10N2.2C7H5NO3S/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-10H;2*1-4H,(H,8,9)/b2-1+;;
InChIKeyMXWHHPKLWLZODY-SEPHDYHBSA-N
MW548.60 g/mol
LogP0.48
Rot. Bonds2

About bis(1,1-dioxo-1,2-benzothiazol-3-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium

bis(1,1-dioxo-1,2-benzothiazol-3-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium (PubChem CID 139194629) has the molecular formula C26H20N4O6S2 and a molecular weight of 548.60 g/mol. Its IUPAC name is bis(1,1-dioxo-1,2-benzothiazol-3-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium.

Molecular Properties

Compound Namebis(1,1-dioxo-1,2-benzothiazol-3-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium
PubChem CID139194629
Molecular FormulaC26H20N4O6S2
Molecular Weight548.60 g/mol
Exact Mass548.08
IUPAC Namebis(1,1-dioxo-1,2-benzothiazol-3-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium
SMILESC(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.O=S1(=O)N=C([O-])c2ccccc21.O=S1(=O)N=C([O-])c2ccccc21
InChIInChI=1S/C12H10N2.2C7H5NO3S/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-10H;2*1-4H,(H,8,9)/b2-1+;;
InChIKeyMXWHHPKLWLZODY-SEPHDYHBSA-N
XLogP0.48
TPSA167.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(1,1-dioxo-1,2-benzothiazol-3-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium?
The IUPAC name of bis(1,1-dioxo-1,2-benzothiazol-3-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium (CID 139194629) is bis(1,1-dioxo-1,2-benzothiazol-3-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium.
What is the SMILES notation for bis(1,1-dioxo-1,2-benzothiazol-3-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium?
The canonical SMILES for bis(1,1-dioxo-1,2-benzothiazol-3-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium is C(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.O=S1(=O)N=C([O-])c2ccccc21.O=S1(=O)N=C([O-])c2ccccc21.
What is the InChIKey of bis(1,1-dioxo-1,2-benzothiazol-3-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium?
The InChIKey is MXWHHPKLWLZODY-SEPHDYHBSA-N. The full InChI is InChI=1S/C12H10N2.2C7H5NO3S/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-10H;2*1-4H,(H,8,9)/b2-1+;;.
What are the key properties of bis(1,1-dioxo-1,2-benzothiazol-3-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium?
bis(1,1-dioxo-1,2-benzothiazol-3-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium has a molecular weight of 548.60 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1-dioxo-1,2-benzothiazol-3-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium is sourced from PubChem (CID 139194629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).