bis(2,3,4-trihydroxy-4-oxobutanoate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium

C20H40N2O12 — CID 21321647

IUPACbis(2,3,4-trihydroxy-4-oxobutanoate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium
SMILESC[N+](C)(C)CCCCCC[N+](C)(C)C.O=C([O-])C(O)C(O)C(=O)O.O=C([O-])C(O)C(O)C(=O)O
InChIInChI=1S/C12H30N2.2C4H6O6/c1-13(2,3)11-9-7-8-10-12-14(4,5)6;2*5-1(3(7)8)2(6)4(9)10/h7-12H2,1-6H3;2*1-2,5-6H,(H,7,8)(H,9,10)/q+2;;/p-2
InChIKeyFBKYPSXTNBQAJW-UHFFFAOYSA-L
MW500.54 g/mol
LogP-4.96
Rot. Bonds13

About bis(2,3,4-trihydroxy-4-oxobutanoate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium

bis(2,3,4-trihydroxy-4-oxobutanoate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium (PubChem CID 21321647) has the molecular formula C20H40N2O12 and a molecular weight of 500.54 g/mol. Its IUPAC name is bis(2,3,4-trihydroxy-4-oxobutanoate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium.

Molecular Properties

Compound Namebis(2,3,4-trihydroxy-4-oxobutanoate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium
PubChem CID21321647
Molecular FormulaC20H40N2O12
Molecular Weight500.54 g/mol
Exact Mass500.26
IUPAC Namebis(2,3,4-trihydroxy-4-oxobutanoate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium
SMILESC[N+](C)(C)CCCCCC[N+](C)(C)C.O=C([O-])C(O)C(O)C(=O)O.O=C([O-])C(O)C(O)C(=O)O
InChIInChI=1S/C12H30N2.2C4H6O6/c1-13(2,3)11-9-7-8-10-12-14(4,5)6;2*5-1(3(7)8)2(6)4(9)10/h7-12H2,1-6H3;2*1-2,5-6H,(H,7,8)(H,9,10)/q+2;;/p-2
InChIKeyFBKYPSXTNBQAJW-UHFFFAOYSA-L
XLogP-4.96
TPSA235.78 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.54
LogP ≤ 5-4.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis(2,3,4-trihydroxy-4-oxobutanoate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-2,3,4-trihydroxy-4-oxobutanoate
CID 24755569
methylazanium;(2R,3R)-2,3,4-trihydroxy-4-oxobutanoate
CID 139045346
chromium(3+);tris(2,3,4-trihydroxy-4-oxobutanoate)
CID 173015328
azanium 2,3,4-trihydroxy-4-oxobutanoate
CID 6432315
decyl(trimethyl)azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 139993076
2,3-dihydroxybutanedioate;bis(octadecyl(tripropyl)azanium)
CID 144564177
bis(2-chlorooxyethyl(trimethyl)azanium);2,3-dihydroxybutanedioate
CID 175565794
potassium;azane;(2R,3R)-2,3,4-trihydroxy-4-oxobutanoate
CID 102600774
CID 6378487
CID 6378487
14-(trimethylazaniumyl)tetradecanoate
CID 172851889
bis(hexadecyl(trimethyl)azanium);carbonate
CID 15617077
16-(trimethylazaniumyl)hexadecanoate
CID 172771890

Frequently Asked Questions

What is the IUPAC name of bis(2,3,4-trihydroxy-4-oxobutanoate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium?
The IUPAC name of bis(2,3,4-trihydroxy-4-oxobutanoate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium (CID 21321647) is bis(2,3,4-trihydroxy-4-oxobutanoate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium.
What is the SMILES notation for bis(2,3,4-trihydroxy-4-oxobutanoate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium?
The canonical SMILES for bis(2,3,4-trihydroxy-4-oxobutanoate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium is C[N+](C)(C)CCCCCC[N+](C)(C)C.O=C([O-])C(O)C(O)C(=O)O.O=C([O-])C(O)C(O)C(=O)O.
What is the InChIKey of bis(2,3,4-trihydroxy-4-oxobutanoate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium?
The InChIKey is FBKYPSXTNBQAJW-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H30N2.2C4H6O6/c1-13(2,3)11-9-7-8-10-12-14(4,5)6;2*5-1(3(7)8)2(6)4(9)10/h7-12H2,1-6H3;2*1-2,5-6H,(H,7,8)(H,9,10)/q+2;;/p-2.
What are the key properties of bis(2,3,4-trihydroxy-4-oxobutanoate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium?
bis(2,3,4-trihydroxy-4-oxobutanoate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium has a molecular weight of 500.54 g/mol, XLogP of -4.96, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4-trihydroxy-4-oxobutanoate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium is sourced from PubChem (CID 21321647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).