sodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]but-2-enimidate

C10H16NNaO8 — CID 101231411

IUPACsodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]but-2-enimidate
SMILESO=C(O)/C=C/C([O-])=N/C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Na+]
InChIInChI=1S/C10H17NO8.Na/c12-4-6(14)10(19)9(18)5(13)3-11-7(15)1-2-8(16)17;/h1-2,5-6,9-10,12-14,18-19H,3-4H2,(H,11,15)(H,16,17);/q;+1/p-1/b2-1+;/t5-,6+,9+,10+;/m0./s1
InChIKeyNGDDRDNNELAIJQ-AENWNFRBSA-M
MW301.23 g/mol
LogP-7.17
Rot. Bonds8

About sodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]but-2-enimidate

sodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]but-2-enimidate (PubChem CID 101231411) has the molecular formula C10H16NNaO8 and a molecular weight of 301.23 g/mol. Its IUPAC name is sodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]but-2-enimidate.

Molecular Properties

Compound Namesodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]but-2-enimidate
PubChem CID101231411
Molecular FormulaC10H16NNaO8
Molecular Weight301.23 g/mol
Exact Mass301.08
IUPAC Namesodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]but-2-enimidate
SMILESO=C(O)/C=C/C([O-])=N/C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Na+]
InChIInChI=1S/C10H17NO8.Na/c12-4-6(14)10(19)9(18)5(13)3-11-7(15)1-2-8(16)17;/h1-2,5-6,9-10,12-14,18-19H,3-4H2,(H,11,15)(H,16,17);/q;+1/p-1/b2-1+;/t5-,6+,9+,10+;/m0./s1
InChIKeyNGDDRDNNELAIJQ-AENWNFRBSA-M
XLogP-7.17
TPSA173.87 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.23
LogP ≤ 5-7.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]but-2-enimidate
CID 101231406
sodium;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;hydrogen carbonate
CID 86586928
pentakis((2S,3R)-butane-1,2,3,4-tetrol);bis((Z)-but-2-enedioic acid)
CID 157481940
but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 159896498
(Z)-but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 155146644
tetrakis((E)-but-2-enoic acid);(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 175840392
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
sodium;azane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 87659891
disodium;2,3,4,5,6-pentahydroxyhexanoate;hydroxide
CID 174988802
sodium;iron(3+);tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 56841898
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;bis(prop-2-enoic acid)
CID 175773611
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 5460054

Frequently Asked Questions

What is the IUPAC name of sodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]but-2-enimidate?
The IUPAC name of sodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]but-2-enimidate (CID 101231411) is sodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]but-2-enimidate.
What is the SMILES notation for sodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]but-2-enimidate?
The canonical SMILES for sodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]but-2-enimidate is O=C(O)/C=C/C([O-])=N/C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Na+].
What is the InChIKey of sodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]but-2-enimidate?
The InChIKey is NGDDRDNNELAIJQ-AENWNFRBSA-M. The full InChI is InChI=1S/C10H17NO8.Na/c12-4-6(14)10(19)9(18)5(13)3-11-7(15)1-2-8(16)17;/h1-2,5-6,9-10,12-14,18-19H,3-4H2,(H,11,15)(H,16,17);/q;+1/p-1/b2-1+;/t5-,6+,9+,10+;/m0./s1.
What are the key properties of sodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]but-2-enimidate?
sodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]but-2-enimidate has a molecular weight of 301.23 g/mol, XLogP of -7.17, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]but-2-enimidate is sourced from PubChem (CID 101231411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).