2,3-dimethyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate

C9H14N2O6 — CID 139045358

IUPAC2,3-dimethyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate
SMILESCc1[nH]cc[n+]1C.O=C([O-])[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C5H8N2.C4H6O6/c1-5-6-3-4-7(5)2;5-1(3(7)8)2(6)4(9)10/h3-4H,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.0/s1
InChIKeyNSYMIERDTUETSK-WUUYCOTASA-N
MW246.22 g/mol
LogP-3.31
Rot. Bonds3

About 2,3-dimethyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate

2,3-dimethyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate (PubChem CID 139045358) has the molecular formula C9H14N2O6 and a molecular weight of 246.22 g/mol. Its IUPAC name is 2,3-dimethyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate.

Molecular Properties

Compound Name2,3-dimethyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate
PubChem CID139045358
Molecular FormulaC9H14N2O6
Molecular Weight246.22 g/mol
Exact Mass246.09
IUPAC Name2,3-dimethyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate
SMILESCc1[nH]cc[n+]1C.O=C([O-])[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C5H8N2.C4H6O6/c1-5-6-3-4-7(5)2;5-1(3(7)8)2(6)4(9)10/h3-4H,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.0/s1
InChIKeyNSYMIERDTUETSK-WUUYCOTASA-N
XLogP-3.31
TPSA137.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 5-3.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate?
The IUPAC name of 2,3-dimethyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate (CID 139045358) is 2,3-dimethyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate.
What is the SMILES notation for 2,3-dimethyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate?
The canonical SMILES for 2,3-dimethyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate is Cc1[nH]cc[n+]1C.O=C([O-])[C@@H](O)[C@H](O)C(=O)O.
What is the InChIKey of 2,3-dimethyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate?
The InChIKey is NSYMIERDTUETSK-WUUYCOTASA-N. The full InChI is InChI=1S/C5H8N2.C4H6O6/c1-5-6-3-4-7(5)2;5-1(3(7)8)2(6)4(9)10/h3-4H,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.0/s1.
What are the key properties of 2,3-dimethyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate?
2,3-dimethyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate has a molecular weight of 246.22 g/mol, XLogP of -3.31, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate is sourced from PubChem (CID 139045358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).