(Z)-but-2-enedioic acid;triethyl(methyl)azanium

C11H22NO4+ — CID 87389837

IUPAC(Z)-but-2-enedioic acid;triethyl(methyl)azanium
SMILESCC[N+](C)(CC)CC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C7H18N.C4H4O4/c1-5-8(4,6-2)7-3;5-3(6)1-2-4(7)8/h5-7H2,1-4H3;1-2H,(H,5,6)(H,7,8)/q+1;/b;2-1-
InChIKeyGQMAJLUQOPVNET-BTJKTKAUSA-N
MW232.30 g/mol
LogP1.20
Rot. Bonds5

About (Z)-but-2-enedioic acid;triethyl(methyl)azanium

(Z)-but-2-enedioic acid;triethyl(methyl)azanium (PubChem CID 87389837) has the molecular formula C11H22NO4+ and a molecular weight of 232.30 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;triethyl(methyl)azanium.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;triethyl(methyl)azanium
PubChem CID87389837
Molecular FormulaC11H22NO4+
Molecular Weight232.30 g/mol
Exact Mass232.15
IUPAC Name(Z)-but-2-enedioic acid;triethyl(methyl)azanium
SMILESCC[N+](C)(CC)CC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C7H18N.C4H4O4/c1-5-8(4,6-2)7-3;5-3(6)1-2-4(7)8/h5-7H2,1-4H3;1-2H,(H,5,6)(H,7,8)/q+1;/b;2-1-
InChIKeyGQMAJLUQOPVNET-BTJKTKAUSA-N
XLogP1.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;triethyl(methyl)azanium with MolForge

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

Launch Full Analysis

Related Compounds

(Z)-but-2-enedioate;bis(triethyl(methyl)azanium)
CID 86743662
ethyl(trimethyl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate
CID 87749446
(Z)-but-2-enedioic acid;propanoic acid
CID 88602405
(E)-but-2-enedioic acid;ethanamine
CID 173189224
but-1-ene;(Z)-but-2-enedioic acid
CID 88615133
but-2-enedioic acid;undecane
CID 157202832
(Z)-but-2-enedioic acid;neodymium
CID 87072249
(Z)-but-2-enedioic acid;silver
CID 11002022
(E)-but-2-enedioic acid;iron
CID 5478817
(Z)-but-2-enedioic acid;manganese
CID 87121555
CID 87073039
CID 87073039
(Z)-but-2-enedioic acid;nickel
CID 24883656

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;triethyl(methyl)azanium?
The IUPAC name of (Z)-but-2-enedioic acid;triethyl(methyl)azanium (CID 87389837) is (Z)-but-2-enedioic acid;triethyl(methyl)azanium.
What is the SMILES notation for (Z)-but-2-enedioic acid;triethyl(methyl)azanium?
The canonical SMILES for (Z)-but-2-enedioic acid;triethyl(methyl)azanium is CC[N+](C)(CC)CC.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;triethyl(methyl)azanium?
The InChIKey is GQMAJLUQOPVNET-BTJKTKAUSA-N. The full InChI is InChI=1S/C7H18N.C4H4O4/c1-5-8(4,6-2)7-3;5-3(6)1-2-4(7)8/h5-7H2,1-4H3;1-2H,(H,5,6)(H,7,8)/q+1;/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;triethyl(methyl)azanium?
(Z)-but-2-enedioic acid;triethyl(methyl)azanium has a molecular weight of 232.30 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;triethyl(methyl)azanium is sourced from PubChem (CID 87389837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).