bis(5-methyl-1H-imidazol-3-ium);bis((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate)

C16H24N4O12 — CID 139045409

IUPACbis(5-methyl-1H-imidazol-3-ium);bis((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate)
SMILESCc1c[nH+]c[nH]1.Cc1c[nH+]c[nH]1.O=C([O-])[C@H](O)[C@@H](O)C(=O)O.O=C([O-])[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/2C4H6N2.2C4H6O6/c2*1-4-2-5-3-6-4;2*5-1(3(7)8)2(6)4(9)10/h2*2-3H,1H3,(H,5,6);2*1-2,5-6H,(H,7,8)(H,9,10)/t;;2*1-,2-/m..11/s1
InChIKeyYEPSOELWANWSHQ-GXCROWLVSA-N
MW464.38 g/mol
LogP-6.64
Rot. Bonds6

About bis(5-methyl-1H-imidazol-3-ium);bis((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate)

bis(5-methyl-1H-imidazol-3-ium);bis((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate) (PubChem CID 139045409) has the molecular formula C16H24N4O12 and a molecular weight of 464.38 g/mol. Its IUPAC name is bis(5-methyl-1H-imidazol-3-ium);bis((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate).

Molecular Properties

Compound Namebis(5-methyl-1H-imidazol-3-ium);bis((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate)
PubChem CID139045409
Molecular FormulaC16H24N4O12
Molecular Weight464.38 g/mol
Exact Mass464.14
IUPAC Namebis(5-methyl-1H-imidazol-3-ium);bis((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate)
SMILESCc1c[nH+]c[nH]1.Cc1c[nH+]c[nH]1.O=C([O-])[C@H](O)[C@@H](O)C(=O)O.O=C([O-])[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/2C4H6N2.2C4H6O6/c2*1-4-2-5-3-6-4;2*5-1(3(7)8)2(6)4(9)10/h2*2-3H,1H3,(H,5,6);2*1-2,5-6H,(H,7,8)(H,9,10)/t;;2*1-,2-/m..11/s1
InChIKeyYEPSOELWANWSHQ-GXCROWLVSA-N
XLogP-6.64
TPSA295.64 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.38
LogP ≤ 5-6.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis(5-methyl-1H-imidazol-3-ium);bis((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate)?
The IUPAC name of bis(5-methyl-1H-imidazol-3-ium);bis((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate) (CID 139045409) is bis(5-methyl-1H-imidazol-3-ium);bis((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate).
What is the SMILES notation for bis(5-methyl-1H-imidazol-3-ium);bis((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate)?
The canonical SMILES for bis(5-methyl-1H-imidazol-3-ium);bis((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate) is Cc1c[nH+]c[nH]1.Cc1c[nH+]c[nH]1.O=C([O-])[C@H](O)[C@@H](O)C(=O)O.O=C([O-])[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of bis(5-methyl-1H-imidazol-3-ium);bis((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate)?
The InChIKey is YEPSOELWANWSHQ-GXCROWLVSA-N. The full InChI is InChI=1S/2C4H6N2.2C4H6O6/c2*1-4-2-5-3-6-4;2*5-1(3(7)8)2(6)4(9)10/h2*2-3H,1H3,(H,5,6);2*1-2,5-6H,(H,7,8)(H,9,10)/t;;2*1-,2-/m..11/s1.
What are the key properties of bis(5-methyl-1H-imidazol-3-ium);bis((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate)?
bis(5-methyl-1H-imidazol-3-ium);bis((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate) has a molecular weight of 464.38 g/mol, XLogP of -6.64, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methyl-1H-imidazol-3-ium);bis((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate) is sourced from PubChem (CID 139045409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).