azane;2-azaniumyl-6-oxidohexanoate;(1S,2S)-2,6-bis(azaniumyl)-1-hydroxyhexan-1-olate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;6-oxohexanoate

C23H47N4O13-3 — CID 157248934

IUPACazane;2-azaniumyl-6-oxidohexanoate;(1S,2S)-2,6-bis(azaniumyl)-1-hydroxyhexan-1-olate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;6-oxohexanoate
SMILESN.O=C([O-])CCC(=O)[C@@H]([O-])O.O=CCCCCC(=O)[O-].[NH3+]C(CCCC[O-])C(=O)[O-].[NH3+]CCCC[C@H]([NH3+])[C@@H]([O-])O
InChIInChI=1S/C6H15N2O2.C6H12NO3.C6H10O3.C5H7O5.H3N/c7-4-2-1-3-5(8)6(9)10;7-5(6(9)10)3-1-2-4-8;7-5-3-1-2-4-6(8)9;6-3(5(9)10)1-2-4(7)8;/h5-6,9H,1-4,7-8H2;5H,1-4,7H2,(H,9,10);5H,1-4H2,(H,8,9);5,9H,1-2H2,(H,7,8);1H3/q2*-1;;-1;/t5-,6+;;;5-;/m0..1./s1
InChIKeyHZZXRCBJEXMIQC-WGHJPNSBSA-N
MW587.64 g/mol
LogP-10.01
Rot. Bonds19

About azane;2-azaniumyl-6-oxidohexanoate;(1S,2S)-2,6-bis(azaniumyl)-1-hydroxyhexan-1-olate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;6-oxohexanoate

azane;2-azaniumyl-6-oxidohexanoate;(1S,2S)-2,6-bis(azaniumyl)-1-hydroxyhexan-1-olate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;6-oxohexanoate (PubChem CID 157248934) has the molecular formula C23H47N4O13-3 and a molecular weight of 587.64 g/mol. Its IUPAC name is azane;2-azaniumyl-6-oxidohexanoate;(1S,2S)-2,6-bis(azaniumyl)-1-hydroxyhexan-1-olate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;6-oxohexanoate.

Molecular Properties

Compound Nameazane;2-azaniumyl-6-oxidohexanoate;(1S,2S)-2,6-bis(azaniumyl)-1-hydroxyhexan-1-olate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;6-oxohexanoate
PubChem CID157248934
Molecular FormulaC23H47N4O13-3
Molecular Weight587.64 g/mol
Exact Mass587.32
IUPAC Nameazane;2-azaniumyl-6-oxidohexanoate;(1S,2S)-2,6-bis(azaniumyl)-1-hydroxyhexan-1-olate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;6-oxohexanoate
SMILESN.O=C([O-])CCC(=O)[C@@H]([O-])O.O=CCCCCC(=O)[O-].[NH3+]C(CCCC[O-])C(=O)[O-].[NH3+]CCCC[C@H]([NH3+])[C@@H]([O-])O
InChIInChI=1S/C6H15N2O2.C6H12NO3.C6H10O3.C5H7O5.H3N/c7-4-2-1-3-5(8)6(9)10;7-5(6(9)10)3-1-2-4-8;7-5-3-1-2-4-6(8)9;6-3(5(9)10)1-2-4(7)8;/h5-6,9H,1-4,7-8H2;5H,1-4,7H2,(H,9,10);5H,1-4H2,(H,8,9);5,9H,1-2H2,(H,7,8);1H3/q2*-1;;-1;/t5-,6+;;;5-;/m0..1./s1
InChIKeyHZZXRCBJEXMIQC-WGHJPNSBSA-N
XLogP-10.01
TPSA382.09 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500587.64
LogP ≤ 5-10.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze azane;2-azaniumyl-6-oxidohexanoate;(1S,2S)-2,6-bis(azaniumyl)-1-hydroxyhexan-1-olate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;6-oxohexanoate with MolForge

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Related Compounds

4-azaniumyl-5-hydroxy-5-oxidopentanoate;3-azaniumylpropanoate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;3-oxopropanoate
CID 158286925
2-azaniumylpentanedioate;2,6-bis(azaniumyl)hexanoate
CID 158540866
(2S)-2-azaniumyl-6-oxohexanoate
CID 36688062
2,6-bis(azaniumyl)hexanoate
CID 5242389
9-oxononanoate
CID 21270557
copper bis(6-oxohexanoate)
CID 88811227
2-azaniumylhexanedioate;2-azaniumylpentanedioate;5-hydroxy-2,5-dioxidopentanoate
CID 161474442
2-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]acetate
CID 7022319
6-azaniumylhexylazanium;pentanedioate
CID 22482637
2-azaniumylpentanedioate;2-oxopentanedioate
CID 158602058
hexylazanium;16-methylheptadecanoate
CID 154824431
(Z)-octadec-9-enoate;octylazanium
CID 135289707

Frequently Asked Questions

What is the IUPAC name of azane;2-azaniumyl-6-oxidohexanoate;(1S,2S)-2,6-bis(azaniumyl)-1-hydroxyhexan-1-olate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;6-oxohexanoate?
The IUPAC name of azane;2-azaniumyl-6-oxidohexanoate;(1S,2S)-2,6-bis(azaniumyl)-1-hydroxyhexan-1-olate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;6-oxohexanoate (CID 157248934) is azane;2-azaniumyl-6-oxidohexanoate;(1S,2S)-2,6-bis(azaniumyl)-1-hydroxyhexan-1-olate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;6-oxohexanoate.
What is the SMILES notation for azane;2-azaniumyl-6-oxidohexanoate;(1S,2S)-2,6-bis(azaniumyl)-1-hydroxyhexan-1-olate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;6-oxohexanoate?
The canonical SMILES for azane;2-azaniumyl-6-oxidohexanoate;(1S,2S)-2,6-bis(azaniumyl)-1-hydroxyhexan-1-olate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;6-oxohexanoate is N.O=C([O-])CCC(=O)[C@@H]([O-])O.O=CCCCCC(=O)[O-].[NH3+]C(CCCC[O-])C(=O)[O-].[NH3+]CCCC[C@H]([NH3+])[C@@H]([O-])O.
What is the InChIKey of azane;2-azaniumyl-6-oxidohexanoate;(1S,2S)-2,6-bis(azaniumyl)-1-hydroxyhexan-1-olate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;6-oxohexanoate?
The InChIKey is HZZXRCBJEXMIQC-WGHJPNSBSA-N. The full InChI is InChI=1S/C6H15N2O2.C6H12NO3.C6H10O3.C5H7O5.H3N/c7-4-2-1-3-5(8)6(9)10;7-5(6(9)10)3-1-2-4-8;7-5-3-1-2-4-6(8)9;6-3(5(9)10)1-2-4(7)8;/h5-6,9H,1-4,7-8H2;5H,1-4,7H2,(H,9,10);5H,1-4H2,(H,8,9);5,9H,1-2H2,(H,7,8);1H3/q2*-1;;-1;/t5-,6+;;;5-;/m0..1./s1.
What are the key properties of azane;2-azaniumyl-6-oxidohexanoate;(1S,2S)-2,6-bis(azaniumyl)-1-hydroxyhexan-1-olate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;6-oxohexanoate?
azane;2-azaniumyl-6-oxidohexanoate;(1S,2S)-2,6-bis(azaniumyl)-1-hydroxyhexan-1-olate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;6-oxohexanoate has a molecular weight of 587.64 g/mol, XLogP of -10.01, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-azaniumyl-6-oxidohexanoate;(1S,2S)-2,6-bis(azaniumyl)-1-hydroxyhexan-1-olate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;6-oxohexanoate is sourced from PubChem (CID 157248934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).