(E)-but-2-enedioate;(E)-but-2-enedioic acid;bis(pyridin-1-ium-2-amine)

C18H20N4O8 — CID 139059223

IUPAC(E)-but-2-enedioate;(E)-but-2-enedioic acid;bis(pyridin-1-ium-2-amine)
SMILESNc1cccc[nH+]1.Nc1cccc[nH+]1.O=C(O)/C=C/C(=O)O.O=C([O-])/C=C/C(=O)[O-]
InChIInChI=1S/2C5H6N2.2C4H4O4/c2*6-5-3-1-2-4-7-5;2*5-3(6)1-2-4(7)8/h2*1-4H,(H2,6,7);2*1-2H,(H,5,6)(H,7,8)/b;;2*2-1+
InChIKeyZHHPDUZIASDZRG-LVEGOFJQSA-N
MW420.38 g/mol
LogP-3.08
Rot. Bonds4

About (E)-but-2-enedioate;(E)-but-2-enedioic acid;bis(pyridin-1-ium-2-amine)

(E)-but-2-enedioate;(E)-but-2-enedioic acid;bis(pyridin-1-ium-2-amine) (PubChem CID 139059223) has the molecular formula C18H20N4O8 and a molecular weight of 420.38 g/mol. Its IUPAC name is (E)-but-2-enedioate;(E)-but-2-enedioic acid;bis(pyridin-1-ium-2-amine).

Molecular Properties

Compound Name(E)-but-2-enedioate;(E)-but-2-enedioic acid;bis(pyridin-1-ium-2-amine)
PubChem CID139059223
Molecular FormulaC18H20N4O8
Molecular Weight420.38 g/mol
Exact Mass420.13
IUPAC Name(E)-but-2-enedioate;(E)-but-2-enedioic acid;bis(pyridin-1-ium-2-amine)
SMILESNc1cccc[nH+]1.Nc1cccc[nH+]1.O=C(O)/C=C/C(=O)O.O=C([O-])/C=C/C(=O)[O-]
InChIInChI=1S/2C5H6N2.2C4H4O4/c2*6-5-3-1-2-4-7-5;2*5-3(6)1-2-4(7)8/h2*1-4H,(H2,6,7);2*1-2H,(H,5,6)(H,7,8)/b;;2*2-1+
InChIKeyZHHPDUZIASDZRG-LVEGOFJQSA-N
XLogP-3.08
TPSA235.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 5-3.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioate;(E)-but-2-enedioic acid;bis(pyridin-1-ium-2-amine) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioate;(E)-but-2-enedioic acid;bis(pyridin-1-ium-2-amine)?
The IUPAC name of (E)-but-2-enedioate;(E)-but-2-enedioic acid;bis(pyridin-1-ium-2-amine) (CID 139059223) is (E)-but-2-enedioate;(E)-but-2-enedioic acid;bis(pyridin-1-ium-2-amine).
What is the SMILES notation for (E)-but-2-enedioate;(E)-but-2-enedioic acid;bis(pyridin-1-ium-2-amine)?
The canonical SMILES for (E)-but-2-enedioate;(E)-but-2-enedioic acid;bis(pyridin-1-ium-2-amine) is Nc1cccc[nH+]1.Nc1cccc[nH+]1.O=C(O)/C=C/C(=O)O.O=C([O-])/C=C/C(=O)[O-].
What is the InChIKey of (E)-but-2-enedioate;(E)-but-2-enedioic acid;bis(pyridin-1-ium-2-amine)?
The InChIKey is ZHHPDUZIASDZRG-LVEGOFJQSA-N. The full InChI is InChI=1S/2C5H6N2.2C4H4O4/c2*6-5-3-1-2-4-7-5;2*5-3(6)1-2-4(7)8/h2*1-4H,(H2,6,7);2*1-2H,(H,5,6)(H,7,8)/b;;2*2-1+.
What are the key properties of (E)-but-2-enedioate;(E)-but-2-enedioic acid;bis(pyridin-1-ium-2-amine)?
(E)-but-2-enedioate;(E)-but-2-enedioic acid;bis(pyridin-1-ium-2-amine) has a molecular weight of 420.38 g/mol, XLogP of -3.08, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioate;(E)-but-2-enedioic acid;bis(pyridin-1-ium-2-amine) is sourced from PubChem (CID 139059223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).