2-azaniumylhexanedioate;2-azaniumylpentanedioate;5-hydroxy-2,5-dioxidopentanoate

C16H25N2O13-5 — CID 161474442

IUPAC2-azaniumylhexanedioate;2-azaniumylpentanedioate;5-hydroxy-2,5-dioxidopentanoate
SMILESO=C([O-])C([O-])CCC([O-])O.[NH3+]C(CCC(=O)[O-])C(=O)[O-].[NH3+]C(CCCC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C6H11NO4.C5H9NO4.C5H8O5/c7-4(6(10)11)2-1-3-5(8)9;2*6-3(5(9)10)1-2-4(7)8/h4H,1-3,7H2,(H,8,9)(H,10,11);3H,1-2,6H2,(H,7,8)(H,9,10);3-4,7H,1-2H2,(H,9,10)/q;;-2/p-3
InChIKeyWDNICJXHPFINCM-UHFFFAOYSA-K
MW453.38 g/mol
LogP-11.93
Rot. Bonds13

About 2-azaniumylhexanedioate;2-azaniumylpentanedioate;5-hydroxy-2,5-dioxidopentanoate

2-azaniumylhexanedioate;2-azaniumylpentanedioate;5-hydroxy-2,5-dioxidopentanoate (PubChem CID 161474442) has the molecular formula C16H25N2O13-5 and a molecular weight of 453.38 g/mol. Its IUPAC name is 2-azaniumylhexanedioate;2-azaniumylpentanedioate;5-hydroxy-2,5-dioxidopentanoate.

Molecular Properties

Compound Name2-azaniumylhexanedioate;2-azaniumylpentanedioate;5-hydroxy-2,5-dioxidopentanoate
PubChem CID161474442
Molecular FormulaC16H25N2O13-5
Molecular Weight453.38 g/mol
Exact Mass453.14
IUPAC Name2-azaniumylhexanedioate;2-azaniumylpentanedioate;5-hydroxy-2,5-dioxidopentanoate
SMILESO=C([O-])C([O-])CCC([O-])O.[NH3+]C(CCC(=O)[O-])C(=O)[O-].[NH3+]C(CCCC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C6H11NO4.C5H9NO4.C5H8O5/c7-4(6(10)11)2-1-3-5(8)9;2*6-3(5(9)10)1-2-4(7)8/h4H,1-3,7H2,(H,8,9)(H,10,11);3H,1-2,6H2,(H,7,8)(H,9,10);3-4,7H,1-2H2,(H,9,10)/q;;-2/p-3
InChIKeyWDNICJXHPFINCM-UHFFFAOYSA-K
XLogP-11.93
TPSA322.28 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.38
LogP ≤ 5-11.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-azaniumylpentanedioate;2,6-bis(azaniumyl)hexanoate
CID 158540866
2-azaniumylpentanedioate;2-oxopentanedioate
CID 158602058
2-azaniumyl-5-hydroxy-5-oxopentanoate
CID 57397101
2,6-bis(azaniumyl)hexanoate
CID 5242389
(5R)-5-hydroxyhexanoate
CID 7131042
2,3-dihydroxyhexanedioate
CID 20505803
(2S)-2-azaniumyl-6-oxohexanoate
CID 36688062
(2R)-2-hydroxypentanedioate
CID 5460200
(2S)-2-aminohexanedioate
CID 5460399
(2S)-2-azaniumyl-5-methoxy-5-oxopentanoate
CID 6998933
(2S)-2-azaniumyl-5-[[2-(carboxylatomethylamino)-2-oxoethyl]amino]-5-oxopentanoate
CID 6992508
(2R)-2-azaniumyl-4-sulfanylbutanoate
CID 6971069

Frequently Asked Questions

What is the IUPAC name of 2-azaniumylhexanedioate;2-azaniumylpentanedioate;5-hydroxy-2,5-dioxidopentanoate?
The IUPAC name of 2-azaniumylhexanedioate;2-azaniumylpentanedioate;5-hydroxy-2,5-dioxidopentanoate (CID 161474442) is 2-azaniumylhexanedioate;2-azaniumylpentanedioate;5-hydroxy-2,5-dioxidopentanoate.
What is the SMILES notation for 2-azaniumylhexanedioate;2-azaniumylpentanedioate;5-hydroxy-2,5-dioxidopentanoate?
The canonical SMILES for 2-azaniumylhexanedioate;2-azaniumylpentanedioate;5-hydroxy-2,5-dioxidopentanoate is O=C([O-])C([O-])CCC([O-])O.[NH3+]C(CCC(=O)[O-])C(=O)[O-].[NH3+]C(CCCC(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-azaniumylhexanedioate;2-azaniumylpentanedioate;5-hydroxy-2,5-dioxidopentanoate?
The InChIKey is WDNICJXHPFINCM-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H11NO4.C5H9NO4.C5H8O5/c7-4(6(10)11)2-1-3-5(8)9;2*6-3(5(9)10)1-2-4(7)8/h4H,1-3,7H2,(H,8,9)(H,10,11);3H,1-2,6H2,(H,7,8)(H,9,10);3-4,7H,1-2H2,(H,9,10)/q;;-2/p-3.
What are the key properties of 2-azaniumylhexanedioate;2-azaniumylpentanedioate;5-hydroxy-2,5-dioxidopentanoate?
2-azaniumylhexanedioate;2-azaniumylpentanedioate;5-hydroxy-2,5-dioxidopentanoate has a molecular weight of 453.38 g/mol, XLogP of -11.93, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylhexanedioate;2-azaniumylpentanedioate;5-hydroxy-2,5-dioxidopentanoate is sourced from PubChem (CID 161474442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).