triazanium;(E)-but-2-enedioate;ethanolate

C6H19N3O5 — CID 141132724

IUPACtriazanium;(E)-but-2-enedioate;ethanolate
SMILESCC[O-].O=C([O-])/C=C/C(=O)[O-].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C4H4O4.C2H5O.3H3N/c5-3(6)1-2-4(7)8;1-2-3;;;/h1-2H,(H,5,6)(H,7,8);2H2,1H3;3*1H3/q;-1;;;/p+1/b2-1+;;;;
InChIKeySEYOUFPHDRDDGA-MBCFVHIPSA-O
MW213.23 g/mol
LogP-2.46
Rot. Bonds2

About triazanium;(E)-but-2-enedioate;ethanolate

triazanium;(E)-but-2-enedioate;ethanolate (PubChem CID 141132724) has the molecular formula C6H19N3O5 and a molecular weight of 213.23 g/mol. Its IUPAC name is triazanium;(E)-but-2-enedioate;ethanolate.

Molecular Properties

Compound Nametriazanium;(E)-but-2-enedioate;ethanolate
PubChem CID141132724
Molecular FormulaC6H19N3O5
Molecular Weight213.23 g/mol
Exact Mass213.13
IUPAC Nametriazanium;(E)-but-2-enedioate;ethanolate
SMILESCC[O-].O=C([O-])/C=C/C(=O)[O-].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C4H4O4.C2H5O.3H3N/c5-3(6)1-2-4(7)8;1-2-3;;;/h1-2H,(H,5,6)(H,7,8);2H2,1H3;3*1H3/q;-1;;;/p+1/b2-1+;;;;
InChIKeySEYOUFPHDRDDGA-MBCFVHIPSA-O
XLogP-2.46
TPSA212.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 5-2.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diazanium;(E)-but-2-enedioate;ethanol
CID 172813479
(E)-but-2-enedioate
CID 5460307
but-2-enedioate;manganese(2+)
CID 57354505
disodium;(Z)-but-2-enedioate
CID 6364608
bis((Z)-but-2-enedioate);copper
CID 172736667
disodium;(2,3-13C2)but-2-enedioate
CID 118797082
beryllium (Z)-but-2-enedioate
CID 140577680
tris((E)-but-2-enedioate);bis(ytterbium(3+))
CID 158085240
dicalcium bis((Z)-but-2-enedioate)
CID 160931000
dizinc bis(but-2-enedioate)
CID 173264948
tris((Z)-but-2-enedioate);bis(cobalt(3+))
CID 158794595
tris((Z)-but-2-enedioate);neodymium
CID 139595444

Frequently Asked Questions

What is the IUPAC name of triazanium;(E)-but-2-enedioate;ethanolate?
The IUPAC name of triazanium;(E)-but-2-enedioate;ethanolate (CID 141132724) is triazanium;(E)-but-2-enedioate;ethanolate.
What is the SMILES notation for triazanium;(E)-but-2-enedioate;ethanolate?
The canonical SMILES for triazanium;(E)-but-2-enedioate;ethanolate is CC[O-].O=C([O-])/C=C/C(=O)[O-].[NH4+].[NH4+].[NH4+].
What is the InChIKey of triazanium;(E)-but-2-enedioate;ethanolate?
The InChIKey is SEYOUFPHDRDDGA-MBCFVHIPSA-O. The full InChI is InChI=1S/C4H4O4.C2H5O.3H3N/c5-3(6)1-2-4(7)8;1-2-3;;;/h1-2H,(H,5,6)(H,7,8);2H2,1H3;3*1H3/q;-1;;;/p+1/b2-1+;;;;.
What are the key properties of triazanium;(E)-but-2-enedioate;ethanolate?
triazanium;(E)-but-2-enedioate;ethanolate has a molecular weight of 213.23 g/mol, XLogP of -2.46, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for triazanium;(E)-but-2-enedioate;ethanolate is sourced from PubChem (CID 141132724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).