[(2E)-3-[(E)-2-ethenyl-4-(2-oxopropylazaniumylidene)but-2-enoyl]oxycarbonylpenta-2,4-dienylidene]-(2-oxopropyl)azanium

C18H22N2O5+2 — CID 145339205

IUPAC[(2E)-3-[(E)-2-ethenyl-4-(2-oxopropylazaniumylidene)but-2-enoyl]oxycarbonylpenta-2,4-dienylidene]-(2-oxopropyl)azanium
SMILESC=C/C(=C\C=[NH+]\CC(C)=O)C(=O)OC(=O)/C(C=C)=C/C=[NH+]/CC(C)=O
InChIInChI=1S/C18H20N2O5/c1-5-15(7-9-19-11-13(3)21)17(23)25-18(24)16(6-2)8-10-20-12-14(4)22/h5-10H,1-2,11-12H2,3-4H3/p+2/b15-7+,16-8+,19-9+,20-10+
InChIKeyHODGKZMFDZZKOY-BGXAMZFYSA-P
MW346.38 g/mol
LogP-2.24
Rot. Bonds10

About [(2E)-3-[(E)-2-ethenyl-4-(2-oxopropylazaniumylidene)but-2-enoyl]oxycarbonylpenta-2,4-dienylidene]-(2-oxopropyl)azanium

[(2E)-3-[(E)-2-ethenyl-4-(2-oxopropylazaniumylidene)but-2-enoyl]oxycarbonylpenta-2,4-dienylidene]-(2-oxopropyl)azanium (PubChem CID 145339205) has the molecular formula C18H22N2O5+2 and a molecular weight of 346.38 g/mol. Its IUPAC name is [(2E)-3-[(E)-2-ethenyl-4-(2-oxopropylazaniumylidene)but-2-enoyl]oxycarbonylpenta-2,4-dienylidene]-(2-oxopropyl)azanium.

Molecular Properties

Compound Name[(2E)-3-[(E)-2-ethenyl-4-(2-oxopropylazaniumylidene)but-2-enoyl]oxycarbonylpenta-2,4-dienylidene]-(2-oxopropyl)azanium
PubChem CID145339205
Molecular FormulaC18H22N2O5+2
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name[(2E)-3-[(E)-2-ethenyl-4-(2-oxopropylazaniumylidene)but-2-enoyl]oxycarbonylpenta-2,4-dienylidene]-(2-oxopropyl)azanium
SMILESC=C/C(=C\C=[NH+]\CC(C)=O)C(=O)OC(=O)/C(C=C)=C/C=[NH+]/CC(C)=O
InChIInChI=1S/C18H20N2O5/c1-5-15(7-9-19-11-13(3)21)17(23)25-18(24)16(6-2)8-10-20-12-14(4)22/h5-10H,1-2,11-12H2,3-4H3/p+2/b15-7+,16-8+,19-9+,20-10+
InChIKeyHODGKZMFDZZKOY-BGXAMZFYSA-P
XLogP-2.24
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 5-2.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-4-ethenyl-6-(2-oxopropylimino)hex-4-en-3-one;[(2E)-3-(methylcarbamothioyl)penta-2,4-dienylidene]-(2-oxopropyl)azanium
CID 143480807
[(2E)-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium
CID 143480865
[(2Z)-3-amino-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium
CID 143480823
2-methylbuta-1,3-diene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 87864709
(propanoylamino) (2E)-2-ethenylpenta-2,4-dienoate
CID 142213114
methyl 2-ethenylhepta-2,4,6-trienoate
CID 91067832
butan-2-one;prop-2-enyl acetate
CID 118347758
(4E)-4-ethenyl-2,7-dimethylocta-4,6-dien-3-one
CID 142078269
ethyl 2-ethenylbut-2-enoate
CID 123198246
dihydroxy(oxo)phosphanium;2-methylprop-1-ene;prop-2-enamide
CID 19070332
[(3E,5E)-6-acetyloxyocta-1,3,5,7-tetraen-3-yl] acetate
CID 145204463
(3E,5E)-3-ethenyl-6-ethoxyhepta-3,5-dien-2-one
CID 89136011

Frequently Asked Questions

What is the IUPAC name of [(2E)-3-[(E)-2-ethenyl-4-(2-oxopropylazaniumylidene)but-2-enoyl]oxycarbonylpenta-2,4-dienylidene]-(2-oxopropyl)azanium?
The IUPAC name of [(2E)-3-[(E)-2-ethenyl-4-(2-oxopropylazaniumylidene)but-2-enoyl]oxycarbonylpenta-2,4-dienylidene]-(2-oxopropyl)azanium (CID 145339205) is [(2E)-3-[(E)-2-ethenyl-4-(2-oxopropylazaniumylidene)but-2-enoyl]oxycarbonylpenta-2,4-dienylidene]-(2-oxopropyl)azanium.
What is the SMILES notation for [(2E)-3-[(E)-2-ethenyl-4-(2-oxopropylazaniumylidene)but-2-enoyl]oxycarbonylpenta-2,4-dienylidene]-(2-oxopropyl)azanium?
The canonical SMILES for [(2E)-3-[(E)-2-ethenyl-4-(2-oxopropylazaniumylidene)but-2-enoyl]oxycarbonylpenta-2,4-dienylidene]-(2-oxopropyl)azanium is C=C/C(=C\C=[NH+]\CC(C)=O)C(=O)OC(=O)/C(C=C)=C/C=[NH+]/CC(C)=O.
What is the InChIKey of [(2E)-3-[(E)-2-ethenyl-4-(2-oxopropylazaniumylidene)but-2-enoyl]oxycarbonylpenta-2,4-dienylidene]-(2-oxopropyl)azanium?
The InChIKey is HODGKZMFDZZKOY-BGXAMZFYSA-P. The full InChI is InChI=1S/C18H20N2O5/c1-5-15(7-9-19-11-13(3)21)17(23)25-18(24)16(6-2)8-10-20-12-14(4)22/h5-10H,1-2,11-12H2,3-4H3/p+2/b15-7+,16-8+,19-9+,20-10+.
What are the key properties of [(2E)-3-[(E)-2-ethenyl-4-(2-oxopropylazaniumylidene)but-2-enoyl]oxycarbonylpenta-2,4-dienylidene]-(2-oxopropyl)azanium?
[(2E)-3-[(E)-2-ethenyl-4-(2-oxopropylazaniumylidene)but-2-enoyl]oxycarbonylpenta-2,4-dienylidene]-(2-oxopropyl)azanium has a molecular weight of 346.38 g/mol, XLogP of -2.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3-[(E)-2-ethenyl-4-(2-oxopropylazaniumylidene)but-2-enoyl]oxycarbonylpenta-2,4-dienylidene]-(2-oxopropyl)azanium is sourced from PubChem (CID 145339205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).