(Z)-but-2-enedioate;bis(di(propan-2-yl)azanium)

C16H34N2O4 — CID 142313791

IUPAC(Z)-but-2-enedioate;bis(di(propan-2-yl)azanium)
SMILESCC(C)[NH2+]C(C)C.CC(C)[NH2+]C(C)C.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/2C6H15N.C4H4O4/c2*1-5(2)7-6(3)4;5-3(6)1-2-4(7)8/h2*5-7H,1-4H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyHDNNOWHDEYPXMJ-KSBRXOFISA-N
MW318.46 g/mol
LogP-2.22
Rot. Bonds6

About (Z)-but-2-enedioate;bis(di(propan-2-yl)azanium)

(Z)-but-2-enedioate;bis(di(propan-2-yl)azanium) (PubChem CID 142313791) has the molecular formula C16H34N2O4 and a molecular weight of 318.46 g/mol. Its IUPAC name is (Z)-but-2-enedioate;bis(di(propan-2-yl)azanium).

Molecular Properties

Compound Name(Z)-but-2-enedioate;bis(di(propan-2-yl)azanium)
PubChem CID142313791
Molecular FormulaC16H34N2O4
Molecular Weight318.46 g/mol
Exact Mass318.25
IUPAC Name(Z)-but-2-enedioate;bis(di(propan-2-yl)azanium)
SMILESCC(C)[NH2+]C(C)C.CC(C)[NH2+]C(C)C.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/2C6H15N.C4H4O4/c2*1-5(2)7-6(3)4;5-3(6)1-2-4(7)8/h2*5-7H,1-4H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyHDNNOWHDEYPXMJ-KSBRXOFISA-N
XLogP-2.22
TPSA113.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 5-2.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
calcium;but-2-enedioate;trihydrate
CID 74057853

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioate;bis(di(propan-2-yl)azanium)?
The IUPAC name of (Z)-but-2-enedioate;bis(di(propan-2-yl)azanium) (CID 142313791) is (Z)-but-2-enedioate;bis(di(propan-2-yl)azanium).
What is the SMILES notation for (Z)-but-2-enedioate;bis(di(propan-2-yl)azanium)?
The canonical SMILES for (Z)-but-2-enedioate;bis(di(propan-2-yl)azanium) is CC(C)[NH2+]C(C)C.CC(C)[NH2+]C(C)C.O=C([O-])/C=C\C(=O)[O-].
What is the InChIKey of (Z)-but-2-enedioate;bis(di(propan-2-yl)azanium)?
The InChIKey is HDNNOWHDEYPXMJ-KSBRXOFISA-N. The full InChI is InChI=1S/2C6H15N.C4H4O4/c2*1-5(2)7-6(3)4;5-3(6)1-2-4(7)8/h2*5-7H,1-4H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-.
What are the key properties of (Z)-but-2-enedioate;bis(di(propan-2-yl)azanium)?
(Z)-but-2-enedioate;bis(di(propan-2-yl)azanium) has a molecular weight of 318.46 g/mol, XLogP of -2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioate;bis(di(propan-2-yl)azanium) is sourced from PubChem (CID 142313791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).