butanedioate;butanedioic acid;2-(dimethylazaniumyl)ethyl-dimethylazanium

C14H28N2O8 — CID 139059168

IUPACbutanedioate;butanedioic acid;2-(dimethylazaniumyl)ethyl-dimethylazanium
SMILESC[NH+](C)CC[NH+](C)C.O=C(O)CCC(=O)O.O=C([O-])CCC(=O)[O-]
InChIInChI=1S/C6H16N2.2C4H6O4/c1-7(2)5-6-8(3)4;2*5-3(6)1-2-4(7)8/h5-6H2,1-4H3;2*1-2H2,(H,5,6)(H,7,8)
InChIKeyHLGTZTACCHASCV-UHFFFAOYSA-N
MW352.38 g/mol
LogP-5.52
Rot. Bonds9

About butanedioate;butanedioic acid;2-(dimethylazaniumyl)ethyl-dimethylazanium

butanedioate;butanedioic acid;2-(dimethylazaniumyl)ethyl-dimethylazanium (PubChem CID 139059168) has the molecular formula C14H28N2O8 and a molecular weight of 352.38 g/mol. Its IUPAC name is butanedioate;butanedioic acid;2-(dimethylazaniumyl)ethyl-dimethylazanium.

Molecular Properties

Compound Namebutanedioate;butanedioic acid;2-(dimethylazaniumyl)ethyl-dimethylazanium
PubChem CID139059168
Molecular FormulaC14H28N2O8
Molecular Weight352.38 g/mol
Exact Mass352.18
IUPAC Namebutanedioate;butanedioic acid;2-(dimethylazaniumyl)ethyl-dimethylazanium
SMILESC[NH+](C)CC[NH+](C)C.O=C(O)CCC(=O)O.O=C([O-])CCC(=O)[O-]
InChIInChI=1S/C6H16N2.2C4H6O4/c1-7(2)5-6-8(3)4;2*5-3(6)1-2-4(7)8/h5-6H2,1-4H3;2*1-2H2,(H,5,6)(H,7,8)
InChIKeyHLGTZTACCHASCV-UHFFFAOYSA-N
XLogP-5.52
TPSA163.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 5-5.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

calcium bis(4-hydroxy-4-oxobutanoate)
CID 88814404
pentakis(4-hydroxy-4-oxobutanoate);niobium(5+)
CID 161140385
dipotassium;butanedioate;butanedioic acid;hydrate
CID 174286675
sodium;4-oxopentanoate;4-oxopentanoic acid
CID 159759335
sodium;4-hydroxy-4-oxobutanoate;trichloroalumane
CID 175195215
dipotassium;4-hydroxy-4-oxobutanoate;5-hydroxy-5-oxopentanoate
CID 158109252
4-[2-(dimethylazaniumyl)ethoxy]-4-oxobutanoate
CID 59133643
disodium;butanedioic acid;hexanedioate
CID 163708561
disodium;acetic acid;butanedioate
CID 173373024
2-hydroxyethyl(dimethyl)azanium acetate
CID 22140086
hydrogen carbonate;2-hydroxyethyl(dimethyl)azanium
CID 87203500
lithium;butanedioic acid;6-hydroxy-6-oxohexanoate
CID 175049997

Frequently Asked Questions

What is the IUPAC name of butanedioate;butanedioic acid;2-(dimethylazaniumyl)ethyl-dimethylazanium?
The IUPAC name of butanedioate;butanedioic acid;2-(dimethylazaniumyl)ethyl-dimethylazanium (CID 139059168) is butanedioate;butanedioic acid;2-(dimethylazaniumyl)ethyl-dimethylazanium.
What is the SMILES notation for butanedioate;butanedioic acid;2-(dimethylazaniumyl)ethyl-dimethylazanium?
The canonical SMILES for butanedioate;butanedioic acid;2-(dimethylazaniumyl)ethyl-dimethylazanium is C[NH+](C)CC[NH+](C)C.O=C(O)CCC(=O)O.O=C([O-])CCC(=O)[O-].
What is the InChIKey of butanedioate;butanedioic acid;2-(dimethylazaniumyl)ethyl-dimethylazanium?
The InChIKey is HLGTZTACCHASCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2.2C4H6O4/c1-7(2)5-6-8(3)4;2*5-3(6)1-2-4(7)8/h5-6H2,1-4H3;2*1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioate;butanedioic acid;2-(dimethylazaniumyl)ethyl-dimethylazanium?
butanedioate;butanedioic acid;2-(dimethylazaniumyl)ethyl-dimethylazanium has a molecular weight of 352.38 g/mol, XLogP of -5.52, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioate;butanedioic acid;2-(dimethylazaniumyl)ethyl-dimethylazanium is sourced from PubChem (CID 139059168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).