1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;dihydrate

C16H18N2O8 — CID 139081176

IUPAC1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;dihydrate
SMILESO.O.O=C([O-])[C@@H](O)[C@H](O)C(=O)O.c1cnc2c(c1)ccc1ccc[nH+]c12
InChIInChI=1S/C12H8N2.C4H6O6.2H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;5-1(3(7)8)2(6)4(9)10;;/h1-8H;1-2,5-6H,(H,7,8)(H,9,10);2*1H2/t;1-,2-;;/m.0../s1
InChIKeyPNGIWXJBVABBCD-UZXKLLFISA-N
MW366.33 g/mol
LogP-2.90
Rot. Bonds3

About 1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;dihydrate

1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;dihydrate (PubChem CID 139081176) has the molecular formula C16H18N2O8 and a molecular weight of 366.33 g/mol. Its IUPAC name is 1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;dihydrate.

Molecular Properties

Compound Name1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;dihydrate
PubChem CID139081176
Molecular FormulaC16H18N2O8
Molecular Weight366.33 g/mol
Exact Mass366.11
IUPAC Name1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;dihydrate
SMILESO.O.O=C([O-])[C@@H](O)[C@H](O)C(=O)O.c1cnc2c(c1)ccc1ccc[nH+]c12
InChIInChI=1S/C12H8N2.C4H6O6.2H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;5-1(3(7)8)2(6)4(9)10;;/h1-8H;1-2,5-6H,(H,7,8)(H,9,10);2*1H2/t;1-,2-;;/m.0../s1
InChIKeyPNGIWXJBVABBCD-UZXKLLFISA-N
XLogP-2.90
TPSA207.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 5-2.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;dihydrate?
The IUPAC name of 1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;dihydrate (CID 139081176) is 1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;dihydrate.
What is the SMILES notation for 1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;dihydrate?
The canonical SMILES for 1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;dihydrate is O.O.O=C([O-])[C@@H](O)[C@H](O)C(=O)O.c1cnc2c(c1)ccc1ccc[nH+]c12.
What is the InChIKey of 1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;dihydrate?
The InChIKey is PNGIWXJBVABBCD-UZXKLLFISA-N. The full InChI is InChI=1S/C12H8N2.C4H6O6.2H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;5-1(3(7)8)2(6)4(9)10;;/h1-8H;1-2,5-6H,(H,7,8)(H,9,10);2*1H2/t;1-,2-;;/m.0../s1.
What are the key properties of 1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;dihydrate?
1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;dihydrate has a molecular weight of 366.33 g/mol, XLogP of -2.90, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;dihydrate is sourced from PubChem (CID 139081176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).