[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]azanium;(E)-hept-5-en-1-yne;pent-4-yn-1-ol;2,2,2-trifluoroacetate

C24H33F3N2O5 — CID 159520869

IUPAC[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]azanium;(E)-hept-5-en-1-yne;pent-4-yn-1-ol;2,2,2-trifluoroacetate
SMILESC#CCC/C=C/C.C#CCCC([NH3+])C(=O)C(=O)NCC=C.C#CCCCO.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H14N2O2.C7H10.C5H8O.C2HF3O2/c1-3-5-6-8(11)9(13)10(14)12-7-4-2;1-3-5-7-6-4-2;1-2-3-4-5-6;3-2(4,5)1(6)7/h1,4,8H,2,5-7,11H2,(H,12,14);1,4,6H,5,7H2,2H3;1,6H,3-5H2;(H,6,7)/b;6-4+;;
InChIKeyGKCFRSMKLFWHJM-NGRWPUITSA-N
MW486.53 g/mol
LogP0.55
Rot. Bonds10

About [1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]azanium;(E)-hept-5-en-1-yne;pent-4-yn-1-ol;2,2,2-trifluoroacetate

[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]azanium;(E)-hept-5-en-1-yne;pent-4-yn-1-ol;2,2,2-trifluoroacetate (PubChem CID 159520869) has the molecular formula C24H33F3N2O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is [1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]azanium;(E)-hept-5-en-1-yne;pent-4-yn-1-ol;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]azanium;(E)-hept-5-en-1-yne;pent-4-yn-1-ol;2,2,2-trifluoroacetate
PubChem CID159520869
Molecular FormulaC24H33F3N2O5
Molecular Weight486.53 g/mol
Exact Mass486.23
IUPAC Name[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]azanium;(E)-hept-5-en-1-yne;pent-4-yn-1-ol;2,2,2-trifluoroacetate
SMILESC#CCC/C=C/C.C#CCCC([NH3+])C(=O)C(=O)NCC=C.C#CCCCO.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H14N2O2.C7H10.C5H8O.C2HF3O2/c1-3-5-6-8(11)9(13)10(14)12-7-4-2;1-3-5-7-6-4-2;1-2-3-4-5-6;3-2(4,5)1(6)7/h1,4,8H,2,5-7,11H2,(H,12,14);1,4,6H,5,7H2,2H3;1,6H,3-5H2;(H,6,7)/b;6-4+;;
InChIKeyGKCFRSMKLFWHJM-NGRWPUITSA-N
XLogP0.55
TPSA134.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]azanium;(E)-hept-5-en-1-yne;pent-4-yn-1-ol;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-2-oxo-N-prop-2-enylhept-6-ynamide;methane
CID 143359387
(E)-hept-5-en-1-yne
CID 14688757
(Z)-1,1,1-trifluorohept-5-en-2-one
CID 145337030
N-(3-hydroxypropyl)-N'-prop-2-enyloxamide
CID 3099196
4-hydroxy-N-prop-2-enylbutanamide
CID 55286226
N-(5-hydroxypentyl)-N'-prop-2-enyloxamide
CID 108525776
1-oxopropan-2-ylazanium;2,2,2-trifluoroacetate
CID 87355573
3-[5-[[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxo-N-prop-2-enylhept-6-ynamide;ethane
CID 143362159
(Z)-2-hydroxy-N-prop-2-enylbut-2-enamide
CID 87714172
2-methyl-N-prop-2-enylprop-2-enamide;hydrochloride
CID 173399852
N-(5-hydroxy-2,2-dimethylpentyl)hept-6-ynamide
CID 113349837
dec-1-en-9-yn-5-one
CID 14265374

Frequently Asked Questions

What is the IUPAC name of [1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]azanium;(E)-hept-5-en-1-yne;pent-4-yn-1-ol;2,2,2-trifluoroacetate?
The IUPAC name of [1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]azanium;(E)-hept-5-en-1-yne;pent-4-yn-1-ol;2,2,2-trifluoroacetate (CID 159520869) is [1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]azanium;(E)-hept-5-en-1-yne;pent-4-yn-1-ol;2,2,2-trifluoroacetate.
What is the SMILES notation for [1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]azanium;(E)-hept-5-en-1-yne;pent-4-yn-1-ol;2,2,2-trifluoroacetate?
The canonical SMILES for [1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]azanium;(E)-hept-5-en-1-yne;pent-4-yn-1-ol;2,2,2-trifluoroacetate is C#CCC/C=C/C.C#CCCC([NH3+])C(=O)C(=O)NCC=C.C#CCCCO.O=C([O-])C(F)(F)F.
What is the InChIKey of [1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]azanium;(E)-hept-5-en-1-yne;pent-4-yn-1-ol;2,2,2-trifluoroacetate?
The InChIKey is GKCFRSMKLFWHJM-NGRWPUITSA-N. The full InChI is InChI=1S/C10H14N2O2.C7H10.C5H8O.C2HF3O2/c1-3-5-6-8(11)9(13)10(14)12-7-4-2;1-3-5-7-6-4-2;1-2-3-4-5-6;3-2(4,5)1(6)7/h1,4,8H,2,5-7,11H2,(H,12,14);1,4,6H,5,7H2,2H3;1,6H,3-5H2;(H,6,7)/b;6-4+;;.
What are the key properties of [1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]azanium;(E)-hept-5-en-1-yne;pent-4-yn-1-ol;2,2,2-trifluoroacetate?
[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]azanium;(E)-hept-5-en-1-yne;pent-4-yn-1-ol;2,2,2-trifluoroacetate has a molecular weight of 486.53 g/mol, XLogP of 0.55, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]azanium;(E)-hept-5-en-1-yne;pent-4-yn-1-ol;2,2,2-trifluoroacetate is sourced from PubChem (CID 159520869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).