(Z)-but-2-enedioate;bis(triethyl(methyl)azanium)

C18H38N2O4 — CID 86743662

IUPAC(Z)-but-2-enedioate;bis(triethyl(methyl)azanium)
SMILESCC[N+](C)(CC)CC.CC[N+](C)(CC)CC.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/2C7H18N.C4H4O4/c2*1-5-8(4,6-2)7-3;5-3(6)1-2-4(7)8/h2*5-7H2,1-4H3;1-2H,(H,5,6)(H,7,8)/q2*+1;/p-2/b;;2-1-
InChIKeyKKUHGGZTINWROK-KSBRXOFISA-L
MW346.51 g/mol
LogP0.03
Rot. Bonds8

About (Z)-but-2-enedioate;bis(triethyl(methyl)azanium)

(Z)-but-2-enedioate;bis(triethyl(methyl)azanium) (PubChem CID 86743662) has the molecular formula C18H38N2O4 and a molecular weight of 346.51 g/mol. Its IUPAC name is (Z)-but-2-enedioate;bis(triethyl(methyl)azanium).

Molecular Properties

Compound Name(Z)-but-2-enedioate;bis(triethyl(methyl)azanium)
PubChem CID86743662
Molecular FormulaC18H38N2O4
Molecular Weight346.51 g/mol
Exact Mass346.28
IUPAC Name(Z)-but-2-enedioate;bis(triethyl(methyl)azanium)
SMILESCC[N+](C)(CC)CC.CC[N+](C)(CC)CC.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/2C7H18N.C4H4O4/c2*1-5-8(4,6-2)7-3;5-3(6)1-2-4(7)8/h2*5-7H2,1-4H3;1-2H,(H,5,6)(H,7,8)/q2*+1;/p-2/b;;2-1-
InChIKeyKKUHGGZTINWROK-KSBRXOFISA-L
XLogP0.03
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl(trimethyl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate
CID 87749446
(Z)-but-2-enedioic acid;triethyl(methyl)azanium
CID 87389837
potassium;(Z)-but-2-enedioate;tetramethylazanium
CID 87375053
triazanium;(E)-but-2-enedioate;ethanolate
CID 141132724
diazanium;(E)-but-2-enedioate;ethanol
CID 172813479
(E)-but-2-enedioate
CID 5460307
(E)-4-[ethyl(dimethyl)azaniumyl]but-2-enoate
CID 90255150
2,2-dichloropropanedioate;bis(triethyl(methyl)azanium)
CID 175220042
(Z)-4-hydroxy-4-oxobut-2-enoate;tributyl(ethyl)azanium
CID 87749569
disodium;(2,3-13C2)but-2-enedioate
CID 118797082
but-2-enedioate;manganese(2+)
CID 57354505
disodium;(Z)-but-2-enedioate
CID 6364608

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioate;bis(triethyl(methyl)azanium)?
The IUPAC name of (Z)-but-2-enedioate;bis(triethyl(methyl)azanium) (CID 86743662) is (Z)-but-2-enedioate;bis(triethyl(methyl)azanium).
What is the SMILES notation for (Z)-but-2-enedioate;bis(triethyl(methyl)azanium)?
The canonical SMILES for (Z)-but-2-enedioate;bis(triethyl(methyl)azanium) is CC[N+](C)(CC)CC.CC[N+](C)(CC)CC.O=C([O-])/C=C\C(=O)[O-].
What is the InChIKey of (Z)-but-2-enedioate;bis(triethyl(methyl)azanium)?
The InChIKey is KKUHGGZTINWROK-KSBRXOFISA-L. The full InChI is InChI=1S/2C7H18N.C4H4O4/c2*1-5-8(4,6-2)7-3;5-3(6)1-2-4(7)8/h2*5-7H2,1-4H3;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(triethyl(methyl)azanium)?
(Z)-but-2-enedioate;bis(triethyl(methyl)azanium) has a molecular weight of 346.51 g/mol, XLogP of 0.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioate;bis(triethyl(methyl)azanium) is sourced from PubChem (CID 86743662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).