(E)-but-2-enedioate;bis(3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one)

C28H32N4O6 — CID 20568858

IUPAC(E)-but-2-enedioate;bis(3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one)
SMILESCCc1c(C)[nH+]c2cccc(C)n2c1=O.CCc1c(C)[nH+]c2cccc(C)n2c1=O.O=C([O-])/C=C/C(=O)[O-]
InChIInChI=1S/2C12H14N2O.C4H4O4/c2*1-4-10-9(3)13-11-7-5-6-8(2)14(11)12(10)15;5-3(6)1-2-4(7)8/h2*5-7H,4H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyUIHAPHUEOXZRRA-WXXKFALUSA-N
MW520.59 g/mol
LogP-0.37
Rot. Bonds4

About (E)-but-2-enedioate;bis(3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one)

(E)-but-2-enedioate;bis(3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one) (PubChem CID 20568858) has the molecular formula C28H32N4O6 and a molecular weight of 520.59 g/mol. Its IUPAC name is (E)-but-2-enedioate;bis(3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one).

Molecular Properties

Compound Name(E)-but-2-enedioate;bis(3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one)
PubChem CID20568858
Molecular FormulaC28H32N4O6
Molecular Weight520.59 g/mol
Exact Mass520.23
IUPAC Name(E)-but-2-enedioate;bis(3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one)
SMILESCCc1c(C)[nH+]c2cccc(C)n2c1=O.CCc1c(C)[nH+]c2cccc(C)n2c1=O.O=C([O-])/C=C/C(=O)[O-]
InChIInChI=1S/2C12H14N2O.C4H4O4/c2*1-4-10-9(3)13-11-7-5-6-8(2)14(11)12(10)15;5-3(6)1-2-4(7)8/h2*5-7H,4H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyUIHAPHUEOXZRRA-WXXKFALUSA-N
XLogP-0.37
TPSA151.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (E)-but-2-enedioate;bis(3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one)?
The IUPAC name of (E)-but-2-enedioate;bis(3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one) (CID 20568858) is (E)-but-2-enedioate;bis(3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one).
What is the SMILES notation for (E)-but-2-enedioate;bis(3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one)?
The canonical SMILES for (E)-but-2-enedioate;bis(3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one) is CCc1c(C)[nH+]c2cccc(C)n2c1=O.CCc1c(C)[nH+]c2cccc(C)n2c1=O.O=C([O-])/C=C/C(=O)[O-].
What is the InChIKey of (E)-but-2-enedioate;bis(3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one)?
The InChIKey is UIHAPHUEOXZRRA-WXXKFALUSA-N. The full InChI is InChI=1S/2C12H14N2O.C4H4O4/c2*1-4-10-9(3)13-11-7-5-6-8(2)14(11)12(10)15;5-3(6)1-2-4(7)8/h2*5-7H,4H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+.
What are the key properties of (E)-but-2-enedioate;bis(3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one)?
(E)-but-2-enedioate;bis(3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one) has a molecular weight of 520.59 g/mol, XLogP of -0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioate;bis(3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one) is sourced from PubChem (CID 20568858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).