diazanium;(E)-but-2-enedioate;ethanol

C6H16N2O5 — CID 172813479

IUPACdiazanium;(E)-but-2-enedioate;ethanol
SMILESCCO.O=C([O-])/C=C/C(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/C4H4O4.C2H6O.2H3N/c5-3(6)1-2-4(7)8;1-2-3;;/h1-2H,(H,5,6)(H,7,8);3H,2H2,1H3;2*1H3/b2-1+;;;
InChIKeySMRGZEASTLXVFX-YOTINIEPSA-N
MW196.20 g/mol
LogP-2.21
Rot. Bonds2

About diazanium;(E)-but-2-enedioate;ethanol

diazanium;(E)-but-2-enedioate;ethanol (PubChem CID 172813479) has the molecular formula C6H16N2O5 and a molecular weight of 196.20 g/mol. Its IUPAC name is diazanium;(E)-but-2-enedioate;ethanol.

Molecular Properties

Compound Namediazanium;(E)-but-2-enedioate;ethanol
PubChem CID172813479
Molecular FormulaC6H16N2O5
Molecular Weight196.20 g/mol
Exact Mass196.11
IUPAC Namediazanium;(E)-but-2-enedioate;ethanol
SMILESCCO.O=C([O-])/C=C/C(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/C4H4O4.C2H6O.2H3N/c5-3(6)1-2-4(7)8;1-2-3;;/h1-2H,(H,5,6)(H,7,8);3H,2H2,1H3;2*1H3/b2-1+;;;
InChIKeySMRGZEASTLXVFX-YOTINIEPSA-N
XLogP-2.21
TPSA173.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 5-2.21
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

triazanium;(E)-but-2-enedioate;ethanolate
CID 141132724
(E)-but-2-enedioate
CID 5460307
dicalcium bis((Z)-but-2-enedioate)
CID 160931000
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
tris((E)-but-2-enedioate);bis(ytterbium(3+))
CID 158085240
beryllium (Z)-but-2-enedioate
CID 140577680
tris((Z)-but-2-enedioate);bis(cobalt(3+))
CID 158794595
dizinc bis(but-2-enedioate)
CID 173264948
tris((Z)-but-2-enedioate);neodymium
CID 139595444

Frequently Asked Questions

What is the IUPAC name of diazanium;(E)-but-2-enedioate;ethanol?
The IUPAC name of diazanium;(E)-but-2-enedioate;ethanol (CID 172813479) is diazanium;(E)-but-2-enedioate;ethanol.
What is the SMILES notation for diazanium;(E)-but-2-enedioate;ethanol?
The canonical SMILES for diazanium;(E)-but-2-enedioate;ethanol is CCO.O=C([O-])/C=C/C(=O)[O-].[NH4+].[NH4+].
What is the InChIKey of diazanium;(E)-but-2-enedioate;ethanol?
The InChIKey is SMRGZEASTLXVFX-YOTINIEPSA-N. The full InChI is InChI=1S/C4H4O4.C2H6O.2H3N/c5-3(6)1-2-4(7)8;1-2-3;;/h1-2H,(H,5,6)(H,7,8);3H,2H2,1H3;2*1H3/b2-1+;;;.
What are the key properties of diazanium;(E)-but-2-enedioate;ethanol?
diazanium;(E)-but-2-enedioate;ethanol has a molecular weight of 196.20 g/mol, XLogP of -2.21, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;(E)-but-2-enedioate;ethanol is sourced from PubChem (CID 172813479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).