(E)-but-2-enedioate;bis(2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium)

C14H24N2O8P2 — CID 135391627

IUPAC(E)-but-2-enedioate;bis(2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium)
SMILESC[N+](C)(C#P=O)CCO.C[N+](C)(C#P=O)CCO.O=C([O-])/C=C/C(=O)[O-]
InChIInChI=1S/2C5H11NO2P.C4H4O4/c2*1-6(2,3-4-7)5-9-8;5-3(6)1-2-4(7)8/h2*7H,3-4H2,1-2H3;1-2H,(H,5,6)(H,7,8)/q2*+1;/p-2/b;;2-1+
InChIKeyBGDUMGPVRJITNC-WXXKFALUSA-L
MW410.30 g/mol
LogP-2.43
Rot. Bonds6

About (E)-but-2-enedioate;bis(2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium)

(E)-but-2-enedioate;bis(2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium) (PubChem CID 135391627) has the molecular formula C14H24N2O8P2 and a molecular weight of 410.30 g/mol. Its IUPAC name is (E)-but-2-enedioate;bis(2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium).

Molecular Properties

Compound Name(E)-but-2-enedioate;bis(2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium)
PubChem CID135391627
Molecular FormulaC14H24N2O8P2
Molecular Weight410.30 g/mol
Exact Mass410.10
IUPAC Name(E)-but-2-enedioate;bis(2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium)
SMILESC[N+](C)(C#P=O)CCO.C[N+](C)(C#P=O)CCO.O=C([O-])/C=C/C(=O)[O-]
InChIInChI=1S/2C5H11NO2P.C4H4O4/c2*1-6(2,3-4-7)5-9-8;5-3(6)1-2-4(7)8/h2*7H,3-4H2,1-2H3;1-2H,(H,5,6)(H,7,8)/q2*+1;/p-2/b;;2-1+
InChIKeyBGDUMGPVRJITNC-WXXKFALUSA-L
XLogP-2.43
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 5-2.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioate;bis(2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium)?
The IUPAC name of (E)-but-2-enedioate;bis(2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium) (CID 135391627) is (E)-but-2-enedioate;bis(2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium).
What is the SMILES notation for (E)-but-2-enedioate;bis(2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium)?
The canonical SMILES for (E)-but-2-enedioate;bis(2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium) is C[N+](C)(C#P=O)CCO.C[N+](C)(C#P=O)CCO.O=C([O-])/C=C/C(=O)[O-].
What is the InChIKey of (E)-but-2-enedioate;bis(2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium)?
The InChIKey is BGDUMGPVRJITNC-WXXKFALUSA-L. The full InChI is InChI=1S/2C5H11NO2P.C4H4O4/c2*1-6(2,3-4-7)5-9-8;5-3(6)1-2-4(7)8/h2*7H,3-4H2,1-2H3;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(2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium)?
(E)-but-2-enedioate;bis(2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium) has a molecular weight of 410.30 g/mol, XLogP of -2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioate;bis(2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium) is sourced from PubChem (CID 135391627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).