2-methylidenebutanedioate;bis(triethyl(propan-2-yl)azanium)

C23H48N2O4 — CID 88714703

IUPAC2-methylidenebutanedioate;bis(triethyl(propan-2-yl)azanium)
SMILESC=C(CC(=O)[O-])C(=O)[O-].CC[N+](CC)(CC)C(C)C.CC[N+](CC)(CC)C(C)C
InChIInChI=1S/2C9H22N.C5H6O4/c2*1-6-10(7-2,8-3)9(4)5;1-3(5(8)9)2-4(6)7/h2*9H,6-8H2,1-5H3;1-2H2,(H,6,7)(H,8,9)/q2*+1;/p-2
InChIKeyRIRYPNPHPDIOTM-UHFFFAOYSA-L
MW416.65 g/mol
LogP1.98
Rot. Bonds11

About 2-methylidenebutanedioate;bis(triethyl(propan-2-yl)azanium)

2-methylidenebutanedioate;bis(triethyl(propan-2-yl)azanium) (PubChem CID 88714703) has the molecular formula C23H48N2O4 and a molecular weight of 416.65 g/mol. Its IUPAC name is 2-methylidenebutanedioate;bis(triethyl(propan-2-yl)azanium).

Molecular Properties

Compound Name2-methylidenebutanedioate;bis(triethyl(propan-2-yl)azanium)
PubChem CID88714703
Molecular FormulaC23H48N2O4
Molecular Weight416.65 g/mol
Exact Mass416.36
IUPAC Name2-methylidenebutanedioate;bis(triethyl(propan-2-yl)azanium)
SMILESC=C(CC(=O)[O-])C(=O)[O-].CC[N+](CC)(CC)C(C)C.CC[N+](CC)(CC)C(C)C
InChIInChI=1S/2C9H22N.C5H6O4/c2*1-6-10(7-2,8-3)9(4)5;1-3(5(8)9)2-4(6)7/h2*9H,6-8H2,1-5H3;1-2H2,(H,6,7)(H,8,9)/q2*+1;/p-2
InChIKeyRIRYPNPHPDIOTM-UHFFFAOYSA-L
XLogP1.98
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.65
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylidenebutanedioate;bis(rubidium(1+))
CID 18408060
diazanium;2-methylidenebutanedioate;hydrate
CID 141442888
2-methylidenebutanedioate phosphate
CID 19373893
potassium 2-methylidenebutanoate
CID 87611079
disodium;2-methylidenebutanedioate;methyl prop-2-enoate
CID 172852156
N-carboxylatoiminocarbamate;bis(diethyl-di(propan-2-yl)azanium)
CID 174679005
sodium 3-methylidenepentanoate
CID 175560303
2-methylidenebutanedioate;bis(triphenylsulfanium)
CID 87067436
2-methylidenebutanoate;trimethylazanium;chloride
CID 23504332
4-[di(propan-2-yl)amino]-2-methylidenebutanoate
CID 23065071
magnesium;butane;propanedioate
CID 18427664
tetraazanium;ethanolate;propanedioate
CID 141132679

Frequently Asked Questions

What is the IUPAC name of 2-methylidenebutanedioate;bis(triethyl(propan-2-yl)azanium)?
The IUPAC name of 2-methylidenebutanedioate;bis(triethyl(propan-2-yl)azanium) (CID 88714703) is 2-methylidenebutanedioate;bis(triethyl(propan-2-yl)azanium).
What is the SMILES notation for 2-methylidenebutanedioate;bis(triethyl(propan-2-yl)azanium)?
The canonical SMILES for 2-methylidenebutanedioate;bis(triethyl(propan-2-yl)azanium) is C=C(CC(=O)[O-])C(=O)[O-].CC[N+](CC)(CC)C(C)C.CC[N+](CC)(CC)C(C)C.
What is the InChIKey of 2-methylidenebutanedioate;bis(triethyl(propan-2-yl)azanium)?
The InChIKey is RIRYPNPHPDIOTM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H22N.C5H6O4/c2*1-6-10(7-2,8-3)9(4)5;1-3(5(8)9)2-4(6)7/h2*9H,6-8H2,1-5H3;1-2H2,(H,6,7)(H,8,9)/q2*+1;/p-2.
What are the key properties of 2-methylidenebutanedioate;bis(triethyl(propan-2-yl)azanium)?
2-methylidenebutanedioate;bis(triethyl(propan-2-yl)azanium) has a molecular weight of 416.65 g/mol, XLogP of 1.98, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutanedioate;bis(triethyl(propan-2-yl)azanium) is sourced from PubChem (CID 88714703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).