sodium (E)-N-[2-[2-[2-(ethylamino)ethylamino]ethylamino]ethyl]-4-hydroxy-4-oxobut-2-enimidate

C12H23N4NaO3 — CID 101277466

IUPACsodium (E)-N-[2-[2-[2-(ethylamino)ethylamino]ethylamino]ethyl]-4-hydroxy-4-oxobut-2-enimidate
SMILESCCNCCNCCNCC/N=C([O-])/C=C/C(=O)O.[Na+]
InChIInChI=1S/C12H24N4O3.Na/c1-2-13-5-6-14-7-8-15-9-10-16-11(17)3-4-12(18)19;/h3-4,13-15H,2,5-10H2,1H3,(H,16,17)(H,18,19);/q;+1/p-1/b4-3+;
InChIKeyPDLXVLLAVQPZJG-BJILWQEISA-M
MW294.33 g/mol
LogP-4.82
Rot. Bonds12

About sodium (E)-N-[2-[2-[2-(ethylamino)ethylamino]ethylamino]ethyl]-4-hydroxy-4-oxobut-2-enimidate

sodium (E)-N-[2-[2-[2-(ethylamino)ethylamino]ethylamino]ethyl]-4-hydroxy-4-oxobut-2-enimidate (PubChem CID 101277466) has the molecular formula C12H23N4NaO3 and a molecular weight of 294.33 g/mol. Its IUPAC name is sodium (E)-N-[2-[2-[2-(ethylamino)ethylamino]ethylamino]ethyl]-4-hydroxy-4-oxobut-2-enimidate.

Molecular Properties

Compound Namesodium (E)-N-[2-[2-[2-(ethylamino)ethylamino]ethylamino]ethyl]-4-hydroxy-4-oxobut-2-enimidate
PubChem CID101277466
Molecular FormulaC12H23N4NaO3
Molecular Weight294.33 g/mol
Exact Mass294.17
IUPAC Namesodium (E)-N-[2-[2-[2-(ethylamino)ethylamino]ethylamino]ethyl]-4-hydroxy-4-oxobut-2-enimidate
SMILESCCNCCNCCNCC/N=C([O-])/C=C/C(=O)O.[Na+]
InChIInChI=1S/C12H24N4O3.Na/c1-2-13-5-6-14-7-8-15-9-10-16-11(17)3-4-12(18)19;/h3-4,13-15H,2,5-10H2,1H3,(H,16,17)(H,18,19);/q;+1/p-1/b4-3+;
InChIKeyPDLXVLLAVQPZJG-BJILWQEISA-M
XLogP-4.82
TPSA108.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 5-4.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-N-[2-(but-3-enylamino)ethyl]-4-hydroxy-4-oxobut-2-enimidate
CID 101277428
acetic acid;N'-[2-[2-(ethylamino)ethylamino]ethyl]ethane-1,2-diamine
CID 22253788
sodium (E)-4-hydroxy-N-[(E)-oct-1-enyl]-4-oxobut-2-enimidate
CID 101277141
but-2-enedioic acid;bis(2-(2-hydroxyethylamino)ethanol)
CID 173323087
(E)-4-(ethylamino)but-2-enoic acid
CID 87647072
sodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]but-2-enimidate
CID 101231411
acetic acid;N-ethyl-N'-[2-[2-[2-(2-iminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 175291540
(Z)-but-2-enedioic acid;triethyl(methyl)azanium
CID 87389837
N-[2-[2-[2-[2-(ethylamino)ethylamino]ethylamino]ethylamino]ethyl]acetamide
CID 88534902
(Z)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol;2-methylprop-1-ene
CID 174814897
(Z)-but-2-enedioic acid;propanoic acid
CID 88602405
(E)-but-2-enedioic acid;ethanamine
CID 173189224

Frequently Asked Questions

What is the IUPAC name of sodium (E)-N-[2-[2-[2-(ethylamino)ethylamino]ethylamino]ethyl]-4-hydroxy-4-oxobut-2-enimidate?
The IUPAC name of sodium (E)-N-[2-[2-[2-(ethylamino)ethylamino]ethylamino]ethyl]-4-hydroxy-4-oxobut-2-enimidate (CID 101277466) is sodium (E)-N-[2-[2-[2-(ethylamino)ethylamino]ethylamino]ethyl]-4-hydroxy-4-oxobut-2-enimidate.
What is the SMILES notation for sodium (E)-N-[2-[2-[2-(ethylamino)ethylamino]ethylamino]ethyl]-4-hydroxy-4-oxobut-2-enimidate?
The canonical SMILES for sodium (E)-N-[2-[2-[2-(ethylamino)ethylamino]ethylamino]ethyl]-4-hydroxy-4-oxobut-2-enimidate is CCNCCNCCNCC/N=C([O-])/C=C/C(=O)O.[Na+].
What is the InChIKey of sodium (E)-N-[2-[2-[2-(ethylamino)ethylamino]ethylamino]ethyl]-4-hydroxy-4-oxobut-2-enimidate?
The InChIKey is PDLXVLLAVQPZJG-BJILWQEISA-M. The full InChI is InChI=1S/C12H24N4O3.Na/c1-2-13-5-6-14-7-8-15-9-10-16-11(17)3-4-12(18)19;/h3-4,13-15H,2,5-10H2,1H3,(H,16,17)(H,18,19);/q;+1/p-1/b4-3+;.
What are the key properties of sodium (E)-N-[2-[2-[2-(ethylamino)ethylamino]ethylamino]ethyl]-4-hydroxy-4-oxobut-2-enimidate?
sodium (E)-N-[2-[2-[2-(ethylamino)ethylamino]ethylamino]ethyl]-4-hydroxy-4-oxobut-2-enimidate has a molecular weight of 294.33 g/mol, XLogP of -4.82, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-N-[2-[2-[2-(ethylamino)ethylamino]ethylamino]ethyl]-4-hydroxy-4-oxobut-2-enimidate is sourced from PubChem (CID 101277466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).