[5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-6-ethoxy-2,6-dioxohexylidene]-methylideneazanium

C17H27N2O7+ — CID 158729392

IUPAC[5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-6-ethoxy-2,6-dioxohexylidene]-methylideneazanium
SMILESC=[N+]=CC(=O)CCC(NC(=O)OC(C)OC(=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C17H26N2O7/c1-7-24-14(21)13(9-8-12(20)10-18-6)19-16(23)26-11(2)25-15(22)17(3,4)5/h10-11,13H,6-9H2,1-5H3/p+1
InChIKeyFKZGSDPHTCOZFU-UHFFFAOYSA-O
MW371.41 g/mol
LogP0.77
Rot. Bonds9

About [5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-6-ethoxy-2,6-dioxohexylidene]-methylideneazanium

[5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-6-ethoxy-2,6-dioxohexylidene]-methylideneazanium (PubChem CID 158729392) has the molecular formula C17H27N2O7+ and a molecular weight of 371.41 g/mol. Its IUPAC name is [5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-6-ethoxy-2,6-dioxohexylidene]-methylideneazanium.

Molecular Properties

Compound Name[5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-6-ethoxy-2,6-dioxohexylidene]-methylideneazanium
PubChem CID158729392
Molecular FormulaC17H27N2O7+
Molecular Weight371.41 g/mol
Exact Mass371.18
IUPAC Name[5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-6-ethoxy-2,6-dioxohexylidene]-methylideneazanium
SMILESC=[N+]=CC(=O)CCC(NC(=O)OC(C)OC(=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C17H26N2O7/c1-7-24-14(21)13(9-8-12(20)10-18-6)19-16(23)26-11(2)25-15(22)17(3,4)5/h10-11,13H,6-9H2,1-5H3/p+1
InChIKeyFKZGSDPHTCOZFU-UHFFFAOYSA-O
XLogP0.77
TPSA122.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium
CID 158729393
[(5S)-5-[[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium
CID 158963356
methylidene-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
CID 157460926
[(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;methane;propan-2-yl (2S)-6-diazo-2-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-5-oxohexanoate
CID 158244124
[(5S)-5-carboxy-5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-2-oxopentylidene]-methylideneazanium;[(5S)-5-carboxy-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2-oxopentylidene]-methylideneazanium;[(5S)-5-[[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-6-ethoxy-2,6-dioxohexylidene]-methylideneazanium;[(5S)-5-(2,2-dimethylpropanoyloxymethoxycarbonylamino)-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[2-(2,2-dimethylpropanoyloxy)propan-2-yloxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-6-ethoxy-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxohexylidene]-methylideneazanium;[6-ethoxy-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxohexylidene]-methylideneazanium;methylidene-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium;methylidene-[(5S)-5-(2-methylpropanoyloxymethoxycarbonylamino)-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
CID 160639893
[(5S)-5-carboxy-5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-2-oxopentylidene]-methylideneazanium;[(5S)-5-carboxy-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2-oxopentylidene]-methylideneazanium;bis([(5S)-5-[[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium);[(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-6-ethoxy-2,6-dioxohexylidene]-methylideneazanium;[(5S)-5-(2,2-dimethylpropanoyloxymethoxycarbonylamino)-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[2-(2,2-dimethylpropanoyloxy)propan-2-yloxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-6-ethoxy-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxohexylidene]-methylideneazanium;[6-ethoxy-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxohexylidene]-methylideneazanium;methylidene-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium;methylidene-[(5S)-5-(2-methylpropanoyloxymethoxycarbonylamino)-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
CID 158729388
propan-2-yl (2S)-6-diazo-2-[[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]carbonylamino]-5-oxohexanoate
CID 137033614
ethyl (2S)-6-diazo-2-(methoxycarbonylamino)-5-oxohexanoate
CID 101102878
imino-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
CID 145243982
[(5S)-5-carboxy-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2-oxopentylidene]-methylideneazanium;ethyl (2S)-6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate;methane;methylidene-[(5S)-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
CID 158785162
1-ethoxycarbonyloxyethyl 2,2-dimethylpropanoate
CID 89402327
(E)-[(5S)-6-ethoxy-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxohexylidene]-iminoazanium
CID 170532599

Frequently Asked Questions

What is the IUPAC name of [5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-6-ethoxy-2,6-dioxohexylidene]-methylideneazanium?
The IUPAC name of [5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-6-ethoxy-2,6-dioxohexylidene]-methylideneazanium (CID 158729392) is [5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-6-ethoxy-2,6-dioxohexylidene]-methylideneazanium.
What is the SMILES notation for [5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-6-ethoxy-2,6-dioxohexylidene]-methylideneazanium?
The canonical SMILES for [5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-6-ethoxy-2,6-dioxohexylidene]-methylideneazanium is C=[N+]=CC(=O)CCC(NC(=O)OC(C)OC(=O)C(C)(C)C)C(=O)OCC.
What is the InChIKey of [5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-6-ethoxy-2,6-dioxohexylidene]-methylideneazanium?
The InChIKey is FKZGSDPHTCOZFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26N2O7/c1-7-24-14(21)13(9-8-12(20)10-18-6)19-16(23)26-11(2)25-15(22)17(3,4)5/h10-11,13H,6-9H2,1-5H3/p+1.
What are the key properties of [5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-6-ethoxy-2,6-dioxohexylidene]-methylideneazanium?
[5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-6-ethoxy-2,6-dioxohexylidene]-methylideneazanium has a molecular weight of 371.41 g/mol, XLogP of 0.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-6-ethoxy-2,6-dioxohexylidene]-methylideneazanium is sourced from PubChem (CID 158729392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).