(E)-imino-[1-[2-[(2E)-2-iminoazaniumylidene-3-oxobutanoyl]oxyethoxy]-1,3-dioxobutan-2-ylidene]azanium

C10H12N4O6+2 — CID 20832015

IUPAC(E)-imino-[1-[2-[(2E)-2-iminoazaniumylidene-3-oxobutanoyl]oxyethoxy]-1,3-dioxobutan-2-ylidene]azanium
SMILESCC(=O)C(=[N+]=N)C(=O)OCCOC(=O)C(=[N+]=N)C(C)=O
InChIInChI=1S/C10H12N4O6/c1-5(15)7(13-11)9(17)19-3-4-20-10(18)8(14-12)6(2)16/h11-12H,3-4H2,1-2H3/q+2
InChIKeyTTYNLCNIWIKCDK-UHFFFAOYSA-N
MW284.23 g/mol
LogP-1.39
Rot. Bonds7

About (E)-imino-[1-[2-[(2E)-2-iminoazaniumylidene-3-oxobutanoyl]oxyethoxy]-1,3-dioxobutan-2-ylidene]azanium

(E)-imino-[1-[2-[(2E)-2-iminoazaniumylidene-3-oxobutanoyl]oxyethoxy]-1,3-dioxobutan-2-ylidene]azanium (PubChem CID 20832015) has the molecular formula C10H12N4O6+2 and a molecular weight of 284.23 g/mol. Its IUPAC name is (E)-imino-[1-[2-[(2E)-2-iminoazaniumylidene-3-oxobutanoyl]oxyethoxy]-1,3-dioxobutan-2-ylidene]azanium.

Molecular Properties

Compound Name(E)-imino-[1-[2-[(2E)-2-iminoazaniumylidene-3-oxobutanoyl]oxyethoxy]-1,3-dioxobutan-2-ylidene]azanium
PubChem CID20832015
Molecular FormulaC10H12N4O6+2
Molecular Weight284.23 g/mol
Exact Mass284.07
IUPAC Name(E)-imino-[1-[2-[(2E)-2-iminoazaniumylidene-3-oxobutanoyl]oxyethoxy]-1,3-dioxobutan-2-ylidene]azanium
SMILESCC(=O)C(=[N+]=N)C(=O)OCCOC(=O)C(=[N+]=N)C(C)=O
InChIInChI=1S/C10H12N4O6/c1-5(15)7(13-11)9(17)19-3-4-20-10(18)8(14-12)6(2)16/h11-12H,3-4H2,1-2H3/q+2
InChIKeyTTYNLCNIWIKCDK-UHFFFAOYSA-N
XLogP-1.39
TPSA162.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-oxopropanoyloxy)ethyl 2-oxopropanoate
CID 88878043
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 7979
2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 18762112
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 139628547
(E)-(1-ethoxy-1,3-dioxo-4-thiocyanatobutan-2-ylidene)-iminoazanium
CID 20833315
3-chloropropyl 2-oxopropanoate
CID 55302945
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;dodecakis(prop-1-ene)
CID 173326779
2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 2-methylprop-2-enoate
CID 58535870
bis[2-(2-methoxyethoxy)ethyl] (Z)-2,3-dimethylbut-2-enedioate
CID 58362019
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;hexakis(prop-1-ene)
CID 173226000
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 3080735

Frequently Asked Questions

What is the IUPAC name of (E)-imino-[1-[2-[(2E)-2-iminoazaniumylidene-3-oxobutanoyl]oxyethoxy]-1,3-dioxobutan-2-ylidene]azanium?
The IUPAC name of (E)-imino-[1-[2-[(2E)-2-iminoazaniumylidene-3-oxobutanoyl]oxyethoxy]-1,3-dioxobutan-2-ylidene]azanium (CID 20832015) is (E)-imino-[1-[2-[(2E)-2-iminoazaniumylidene-3-oxobutanoyl]oxyethoxy]-1,3-dioxobutan-2-ylidene]azanium.
What is the SMILES notation for (E)-imino-[1-[2-[(2E)-2-iminoazaniumylidene-3-oxobutanoyl]oxyethoxy]-1,3-dioxobutan-2-ylidene]azanium?
The canonical SMILES for (E)-imino-[1-[2-[(2E)-2-iminoazaniumylidene-3-oxobutanoyl]oxyethoxy]-1,3-dioxobutan-2-ylidene]azanium is CC(=O)C(=[N+]=N)C(=O)OCCOC(=O)C(=[N+]=N)C(C)=O.
What is the InChIKey of (E)-imino-[1-[2-[(2E)-2-iminoazaniumylidene-3-oxobutanoyl]oxyethoxy]-1,3-dioxobutan-2-ylidene]azanium?
The InChIKey is TTYNLCNIWIKCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O6/c1-5(15)7(13-11)9(17)19-3-4-20-10(18)8(14-12)6(2)16/h11-12H,3-4H2,1-2H3/q+2.
What are the key properties of (E)-imino-[1-[2-[(2E)-2-iminoazaniumylidene-3-oxobutanoyl]oxyethoxy]-1,3-dioxobutan-2-ylidene]azanium?
(E)-imino-[1-[2-[(2E)-2-iminoazaniumylidene-3-oxobutanoyl]oxyethoxy]-1,3-dioxobutan-2-ylidene]azanium has a molecular weight of 284.23 g/mol, XLogP of -1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-imino-[1-[2-[(2E)-2-iminoazaniumylidene-3-oxobutanoyl]oxyethoxy]-1,3-dioxobutan-2-ylidene]azanium is sourced from PubChem (CID 20832015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).