(Z)-but-2-enedioate;bis(pyridin-1-ium-1-amine)

C14H16N4O4 — CID 168719994

IUPAC(Z)-but-2-enedioate;bis(pyridin-1-ium-1-amine)
SMILESN[n+]1ccccc1.N[n+]1ccccc1.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/2C5H7N2.C4H4O4/c2*6-7-4-2-1-3-5-7;5-3(6)1-2-4(7)8/h2*1-5H,6H2;1-2H,(H,5,6)(H,7,8)/q2*+1;/p-2/b;;2-1-
InChIKeyRBUYESAZXYONHF-KSBRXOFISA-L
MW304.31 g/mol
LogP-3.58
Rot. Bonds2

About (Z)-but-2-enedioate;bis(pyridin-1-ium-1-amine)

(Z)-but-2-enedioate;bis(pyridin-1-ium-1-amine) (PubChem CID 168719994) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is (Z)-but-2-enedioate;bis(pyridin-1-ium-1-amine).

Molecular Properties

Compound Name(Z)-but-2-enedioate;bis(pyridin-1-ium-1-amine)
PubChem CID168719994
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name(Z)-but-2-enedioate;bis(pyridin-1-ium-1-amine)
SMILESN[n+]1ccccc1.N[n+]1ccccc1.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/2C5H7N2.C4H4O4/c2*6-7-4-2-1-3-5-7;5-3(6)1-2-4(7)8/h2*1-5H,6H2;1-2H,(H,5,6)(H,7,8)/q2*+1;/p-2/b;;2-1-
InChIKeyRBUYESAZXYONHF-KSBRXOFISA-L
XLogP-3.58
TPSA140.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 5-3.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioate;bis(pyridin-1-ium-1-amine)?
The IUPAC name of (Z)-but-2-enedioate;bis(pyridin-1-ium-1-amine) (CID 168719994) is (Z)-but-2-enedioate;bis(pyridin-1-ium-1-amine).
What is the SMILES notation for (Z)-but-2-enedioate;bis(pyridin-1-ium-1-amine)?
The canonical SMILES for (Z)-but-2-enedioate;bis(pyridin-1-ium-1-amine) is N[n+]1ccccc1.N[n+]1ccccc1.O=C([O-])/C=C\C(=O)[O-].
What is the InChIKey of (Z)-but-2-enedioate;bis(pyridin-1-ium-1-amine)?
The InChIKey is RBUYESAZXYONHF-KSBRXOFISA-L. The full InChI is InChI=1S/2C5H7N2.C4H4O4/c2*6-7-4-2-1-3-5-7;5-3(6)1-2-4(7)8/h2*1-5H,6H2;1-2H,(H,5,6)(H,7,8)/q2*+1;/p-2/b;;2-1-.
What are the key properties of (Z)-but-2-enedioate;bis(pyridin-1-ium-1-amine)?
(Z)-but-2-enedioate;bis(pyridin-1-ium-1-amine) has a molecular weight of 304.31 g/mol, XLogP of -3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioate;bis(pyridin-1-ium-1-amine) is sourced from PubChem (CID 168719994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).