(E)-but-2-enedioate;bis(tributyl(2-hydroxyethyl)azanium)

C32H66N2O6 — CID 87376086

IUPAC(E)-but-2-enedioate;bis(tributyl(2-hydroxyethyl)azanium)
SMILESCCCC[N+](CCO)(CCCC)CCCC.CCCC[N+](CCO)(CCCC)CCCC.O=C([O-])/C=C/C(=O)[O-]
InChIInChI=1S/2C14H32NO.C4H4O4/c2*1-4-7-10-15(13-14-16,11-8-5-2)12-9-6-3;5-3(6)1-2-4(7)8/h2*16H,4-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/q2*+1;/p-2/b;;2-1+
InChIKeyNQSLVOWEEVKEOH-WXXKFALUSA-L
MW574.89 g/mol
LogP3.43
Rot. Bonds24

About (E)-but-2-enedioate;bis(tributyl(2-hydroxyethyl)azanium)

(E)-but-2-enedioate;bis(tributyl(2-hydroxyethyl)azanium) (PubChem CID 87376086) has the molecular formula C32H66N2O6 and a molecular weight of 574.89 g/mol. Its IUPAC name is (E)-but-2-enedioate;bis(tributyl(2-hydroxyethyl)azanium).

Molecular Properties

Compound Name(E)-but-2-enedioate;bis(tributyl(2-hydroxyethyl)azanium)
PubChem CID87376086
Molecular FormulaC32H66N2O6
Molecular Weight574.89 g/mol
Exact Mass574.49
IUPAC Name(E)-but-2-enedioate;bis(tributyl(2-hydroxyethyl)azanium)
SMILESCCCC[N+](CCO)(CCCC)CCCC.CCCC[N+](CCO)(CCCC)CCCC.O=C([O-])/C=C/C(=O)[O-]
InChIInChI=1S/2C14H32NO.C4H4O4/c2*1-4-7-10-15(13-14-16,11-8-5-2)12-9-6-3;5-3(6)1-2-4(7)8/h2*16H,4-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/q2*+1;/p-2/b;;2-1+
InChIKeyNQSLVOWEEVKEOH-WXXKFALUSA-L
XLogP3.43
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.89
LogP ≤ 53.43
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_2', 'substructure': 'N/A'}

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Related Compounds

potassium;(E)-but-2-enedioate;tetrabutylazanium
CID 87375823
bis(tetrabutylazanium);carbonate
CID 14746847
(Z)-4-hydroxy-4-oxobut-2-enoate;tributyl(ethyl)azanium
CID 87749569
dibutyl-hexyl-(2-hydroxyethyl)azanium
CID 139954818
tris(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium acetate
CID 87587536
(2E)-3,7-dimethylocta-2,6-dienoate;tributyl(2-hydroxyethyl)azanium
CID 155703657
2-hydroxybutanedioate;bis(tributyl(2-hydroxyethyl)azanium)
CID 142691420
dodecyl-bis(2-hydroxyethyl)-octylazanium
CID 23220556
bis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate
CID 139970602
hexyl-(2-hydroxyethyl)-dipentylazanium iodide
CID 139955217
2-hydroxyethyl(trioctyl)azanium chloride
CID 19925949
decyl-tris(2-hydroxyethyl)azanium chloride
CID 14854094

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioate;bis(tributyl(2-hydroxyethyl)azanium)?
The IUPAC name of (E)-but-2-enedioate;bis(tributyl(2-hydroxyethyl)azanium) (CID 87376086) is (E)-but-2-enedioate;bis(tributyl(2-hydroxyethyl)azanium).
What is the SMILES notation for (E)-but-2-enedioate;bis(tributyl(2-hydroxyethyl)azanium)?
The canonical SMILES for (E)-but-2-enedioate;bis(tributyl(2-hydroxyethyl)azanium) is CCCC[N+](CCO)(CCCC)CCCC.CCCC[N+](CCO)(CCCC)CCCC.O=C([O-])/C=C/C(=O)[O-].
What is the InChIKey of (E)-but-2-enedioate;bis(tributyl(2-hydroxyethyl)azanium)?
The InChIKey is NQSLVOWEEVKEOH-WXXKFALUSA-L. The full InChI is InChI=1S/2C14H32NO.C4H4O4/c2*1-4-7-10-15(13-14-16,11-8-5-2)12-9-6-3;5-3(6)1-2-4(7)8/h2*16H,4-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/q2*+1;/p-2/b;;2-1+.
What are the key properties of (E)-but-2-enedioate;bis(tributyl(2-hydroxyethyl)azanium)?
(E)-but-2-enedioate;bis(tributyl(2-hydroxyethyl)azanium) has a molecular weight of 574.89 g/mol, XLogP of 3.43, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioate;bis(tributyl(2-hydroxyethyl)azanium) is sourced from PubChem (CID 87376086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).