potassium;(E)-but-2-enedioate;tetrabutylazanium

C20H38KNO4 — CID 87375823

IUPACpotassium;(E)-but-2-enedioate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])/C=C/C(=O)[O-].[K+]
InChIInChI=1S/C16H36N.C4H4O4.K/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-3(6)1-2-4(7)8;/h5-16H2,1-4H3;1-2H,(H,5,6)(H,7,8);/q+1;;+1/p-2/b;2-1+;
InChIKeyWOOMMQKFCBDPGE-JITBQSAISA-L
MW395.63 g/mol
LogP-0.95
Rot. Bonds14

About potassium;(E)-but-2-enedioate;tetrabutylazanium

potassium;(E)-but-2-enedioate;tetrabutylazanium (PubChem CID 87375823) has the molecular formula C20H38KNO4 and a molecular weight of 395.63 g/mol. Its IUPAC name is potassium;(E)-but-2-enedioate;tetrabutylazanium.

Molecular Properties

Compound Namepotassium;(E)-but-2-enedioate;tetrabutylazanium
PubChem CID87375823
Molecular FormulaC20H38KNO4
Molecular Weight395.63 g/mol
Exact Mass395.24
IUPAC Namepotassium;(E)-but-2-enedioate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])/C=C/C(=O)[O-].[K+]
InChIInChI=1S/C16H36N.C4H4O4.K/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-3(6)1-2-4(7)8;/h5-16H2,1-4H3;1-2H,(H,5,6)(H,7,8);/q+1;;+1/p-2/b;2-1+;
InChIKeyWOOMMQKFCBDPGE-JITBQSAISA-L
XLogP-0.95
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.63
LogP ≤ 5-0.95
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

(E)-but-2-enedioate;bis(tributyl(2-hydroxyethyl)azanium)
CID 87376086
bis(tetrabutylazanium);carbonate
CID 14746847
(Z)-4-hydroxy-4-oxobut-2-enoate;tributyl(ethyl)azanium
CID 87749569
bis(butyl(triethyl)azanium);carbonate
CID 87364297
2-hydroxypropanoate;tetrabutylazanium
CID 15404302
dodecyl(trimethyl)azanium;4-hydroxy-4-oxobut-2-enoate
CID 173303617
potassium;tetrabutylazanium;diiodide
CID 144841578
19-(tributylazaniumyl)nonadecanoate
CID 172767534
10-(tributylazaniumyl)decanoate
CID 172737661
potassium 4-hexadecoxy-4-oxobut-2-enoate
CID 74085078
tetrabutylazanium;urea;bromide
CID 158111645
neodymium(3+);tris(oct-2-enoate)
CID 158634826

Frequently Asked Questions

What is the IUPAC name of potassium;(E)-but-2-enedioate;tetrabutylazanium?
The IUPAC name of potassium;(E)-but-2-enedioate;tetrabutylazanium (CID 87375823) is potassium;(E)-but-2-enedioate;tetrabutylazanium.
What is the SMILES notation for potassium;(E)-but-2-enedioate;tetrabutylazanium?
The canonical SMILES for potassium;(E)-but-2-enedioate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])/C=C/C(=O)[O-].[K+].
What is the InChIKey of potassium;(E)-but-2-enedioate;tetrabutylazanium?
The InChIKey is WOOMMQKFCBDPGE-JITBQSAISA-L. The full InChI is InChI=1S/C16H36N.C4H4O4.K/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-3(6)1-2-4(7)8;/h5-16H2,1-4H3;1-2H,(H,5,6)(H,7,8);/q+1;;+1/p-2/b;2-1+;.
What are the key properties of potassium;(E)-but-2-enedioate;tetrabutylazanium?
potassium;(E)-but-2-enedioate;tetrabutylazanium has a molecular weight of 395.63 g/mol, XLogP of -0.95, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;(E)-but-2-enedioate;tetrabutylazanium is sourced from PubChem (CID 87375823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).