(Z)-but-2-enedioate;bis(diethyl(hexyl)azanium)

C24H50N2O4 — CID 139746589

IUPAC(Z)-but-2-enedioate;bis(diethyl(hexyl)azanium)
SMILESCCCCCC[NH+](CC)CC.CCCCCC[NH+](CC)CC.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/2C10H23N.C4H4O4/c2*1-4-7-8-9-10-11(5-2)6-3;5-3(6)1-2-4(7)8/h2*4-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyMDLWNJNMIYFODJ-KSBRXOFISA-N
MW430.67 g/mol
LogP0.03
Rot. Bonds16

About (Z)-but-2-enedioate;bis(diethyl(hexyl)azanium)

(Z)-but-2-enedioate;bis(diethyl(hexyl)azanium) (PubChem CID 139746589) has the molecular formula C24H50N2O4 and a molecular weight of 430.67 g/mol. Its IUPAC name is (Z)-but-2-enedioate;bis(diethyl(hexyl)azanium).

Molecular Properties

Compound Name(Z)-but-2-enedioate;bis(diethyl(hexyl)azanium)
PubChem CID139746589
Molecular FormulaC24H50N2O4
Molecular Weight430.67 g/mol
Exact Mass430.38
IUPAC Name(Z)-but-2-enedioate;bis(diethyl(hexyl)azanium)
SMILESCCCCCC[NH+](CC)CC.CCCCCC[NH+](CC)CC.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/2C10H23N.C4H4O4/c2*1-4-7-8-9-10-11(5-2)6-3;5-3(6)1-2-4(7)8/h2*4-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyMDLWNJNMIYFODJ-KSBRXOFISA-N
XLogP0.03
TPSA89.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.67
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl(tricosyl)azanium chloride
CID 141276977
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CID 24820163
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CID 87375823
4-(diethylazaniumyl)butanoate
CID 38988212
lead(2+);bis(undec-2-enoate)
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azanium dec-2-enoate
CID 162335967
lithium nonadec-2-enoate
CID 139791513
manganese(2+);bis(undec-2-enoate)
CID 89315247
magnesium bis(dec-2-enoate)
CID 159853408
4-[butyl(ethyl)azaniumyl]butanoate
CID 42233866
zinc bis((Z)-4-decoxy-4-oxobut-2-enoate)
CID 101277118

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioate;bis(diethyl(hexyl)azanium)?
The IUPAC name of (Z)-but-2-enedioate;bis(diethyl(hexyl)azanium) (CID 139746589) is (Z)-but-2-enedioate;bis(diethyl(hexyl)azanium).
What is the SMILES notation for (Z)-but-2-enedioate;bis(diethyl(hexyl)azanium)?
The canonical SMILES for (Z)-but-2-enedioate;bis(diethyl(hexyl)azanium) is CCCCCC[NH+](CC)CC.CCCCCC[NH+](CC)CC.O=C([O-])/C=C\C(=O)[O-].
What is the InChIKey of (Z)-but-2-enedioate;bis(diethyl(hexyl)azanium)?
The InChIKey is MDLWNJNMIYFODJ-KSBRXOFISA-N. The full InChI is InChI=1S/2C10H23N.C4H4O4/c2*1-4-7-8-9-10-11(5-2)6-3;5-3(6)1-2-4(7)8/h2*4-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-.
What are the key properties of (Z)-but-2-enedioate;bis(diethyl(hexyl)azanium)?
(Z)-but-2-enedioate;bis(diethyl(hexyl)azanium) has a molecular weight of 430.67 g/mol, XLogP of 0.03, 16 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(diethyl(hexyl)azanium) is sourced from PubChem (CID 139746589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).