bis((Z)-4-hydroxy-4-oxobut-2-enoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium

C20H18N2O8 — CID 139058697

IUPACbis((Z)-4-hydroxy-4-oxobut-2-enoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium
SMILESC(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.O=C([O-])/C=C\C(=O)O.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C12H10N2.2C4H4O4/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*5-3(6)1-2-4(7)8/h1-10H;2*1-2H,(H,5,6)(H,7,8)/b2-1+;2*2-1-
InChIKeyUJKGHRUGRUKWIX-BIKHMRJRSA-N
MW414.37 g/mol
LogP-1.76
Rot. Bonds6

About bis((Z)-4-hydroxy-4-oxobut-2-enoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium

bis((Z)-4-hydroxy-4-oxobut-2-enoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium (PubChem CID 139058697) has the molecular formula C20H18N2O8 and a molecular weight of 414.37 g/mol. Its IUPAC name is bis((Z)-4-hydroxy-4-oxobut-2-enoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium.

Molecular Properties

Compound Namebis((Z)-4-hydroxy-4-oxobut-2-enoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium
PubChem CID139058697
Molecular FormulaC20H18N2O8
Molecular Weight414.37 g/mol
Exact Mass414.11
IUPAC Namebis((Z)-4-hydroxy-4-oxobut-2-enoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium
SMILESC(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.O=C([O-])/C=C\C(=O)O.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C12H10N2.2C4H4O4/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*5-3(6)1-2-4(7)8/h1-10H;2*1-2H,(H,5,6)(H,7,8)/b2-1+;2*2-1-
InChIKeyUJKGHRUGRUKWIX-BIKHMRJRSA-N
XLogP-1.76
TPSA183.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 5-1.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((Z)-4-hydroxy-4-oxobut-2-enoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium?
The IUPAC name of bis((Z)-4-hydroxy-4-oxobut-2-enoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium (CID 139058697) is bis((Z)-4-hydroxy-4-oxobut-2-enoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium.
What is the SMILES notation for bis((Z)-4-hydroxy-4-oxobut-2-enoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium?
The canonical SMILES for bis((Z)-4-hydroxy-4-oxobut-2-enoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium is C(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.O=C([O-])/C=C\C(=O)O.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of bis((Z)-4-hydroxy-4-oxobut-2-enoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium?
The InChIKey is UJKGHRUGRUKWIX-BIKHMRJRSA-N. The full InChI is InChI=1S/C12H10N2.2C4H4O4/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*5-3(6)1-2-4(7)8/h1-10H;2*1-2H,(H,5,6)(H,7,8)/b2-1+;2*2-1-.
What are the key properties of bis((Z)-4-hydroxy-4-oxobut-2-enoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium?
bis((Z)-4-hydroxy-4-oxobut-2-enoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium has a molecular weight of 414.37 g/mol, XLogP of -1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-4-hydroxy-4-oxobut-2-enoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium is sourced from PubChem (CID 139058697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).