diazanium;bis((2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxohexanoate);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid

C19H38N2O23 — CID 159377313

IUPACdiazanium;bis((2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxohexanoate);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid
SMILESCC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O.O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/C7H12O7.2C6H10O8.2H3N/c1-2(8)3(9)4(10)5(11)6(12)7(13)14;2*7-1(3(9)5(11)12)2(8)4(10)6(13)14;;/h3-6,9-12H,1H3,(H,13,14);2*1-4,7-10H,(H,11,12)(H,13,14);2*1H3/t3-,4+,5-,6-;2*1-,2-,3-,4+;;/m000../s1
InChIKeyWZXDGZFJOXDAIJ-FFKAWROFSA-N
MW662.50 g/mol
LogP-11.61
Rot. Bonds15

About diazanium;bis((2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxohexanoate);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid

diazanium;bis((2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxohexanoate);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid (PubChem CID 159377313) has the molecular formula C19H38N2O23 and a molecular weight of 662.50 g/mol. Its IUPAC name is diazanium;bis((2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxohexanoate);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid.

Molecular Properties

Compound Namediazanium;bis((2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxohexanoate);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid
PubChem CID159377313
Molecular FormulaC19H38N2O23
Molecular Weight662.50 g/mol
Exact Mass662.19
IUPAC Namediazanium;bis((2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxohexanoate);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid
SMILESCC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O.O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/C7H12O7.2C6H10O8.2H3N/c1-2(8)3(9)4(10)5(11)6(12)7(13)14;2*7-1(3(9)5(11)12)2(8)4(10)6(13)14;;/h3-6,9-12H,1H3,(H,13,14);2*1-4,7-10H,(H,11,12)(H,13,14);2*1H3/t3-,4+,5-,6-;2*1-,2-,3-,4+;;/m000../s1
InChIKeyWZXDGZFJOXDAIJ-FFKAWROFSA-N
XLogP-11.61
TPSA524.99 Ų
H-Bond Donors17
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.50
LogP ≤ 5-11.61
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1020

Analyze diazanium;bis((2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxohexanoate);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid with MolForge

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Related Compounds

potassium (2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxohexanoate
CID 23674495
diazanium;tris((2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate);zirconium(4+)
CID 173362529
(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 11988282
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 5288393
calcium (2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 54675058
bis(iron(3+));tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate)
CID 11377634
iron(2+);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 11701673
technetium(4+);bis((2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate)
CID 159200130
sodium;2,3,4,5,6-pentahydroxyhexanoate;2,3,4,5-tetrahydroxyhexanedioic acid
CID 174890484
calcium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 159287656
(2S,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 6857454
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 6857450

Frequently Asked Questions

What is the IUPAC name of diazanium;bis((2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxohexanoate);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid?
The IUPAC name of diazanium;bis((2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxohexanoate);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid (CID 159377313) is diazanium;bis((2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxohexanoate);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid.
What is the SMILES notation for diazanium;bis((2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxohexanoate);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid?
The canonical SMILES for diazanium;bis((2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxohexanoate);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid is CC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O.O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].[NH4+].[NH4+].
What is the InChIKey of diazanium;bis((2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxohexanoate);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid?
The InChIKey is WZXDGZFJOXDAIJ-FFKAWROFSA-N. The full InChI is InChI=1S/C7H12O7.2C6H10O8.2H3N/c1-2(8)3(9)4(10)5(11)6(12)7(13)14;2*7-1(3(9)5(11)12)2(8)4(10)6(13)14;;/h3-6,9-12H,1H3,(H,13,14);2*1-4,7-10H,(H,11,12)(H,13,14);2*1H3/t3-,4+,5-,6-;2*1-,2-,3-,4+;;/m000../s1.
What are the key properties of diazanium;bis((2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxohexanoate);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid?
diazanium;bis((2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxohexanoate);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid has a molecular weight of 662.50 g/mol, XLogP of -11.61, 15 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;bis((2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxohexanoate);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid is sourced from PubChem (CID 159377313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).