2-[(E)-2-aminoethenyl]-4-[[3-[(E)-2-aminoethenyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(Z)-2-(methylamino)but-1-enyl]-4-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate

C32H48N4O8-8 — CID 158220149

IUPAC2-[(E)-2-aminoethenyl]-4-[[3-[(E)-2-aminoethenyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(Z)-2-(methylamino)but-1-enyl]-4-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate
SMILESCC/C(=C/C1C([O-])C(CC2C([O-])C(/C=C(/CC)NC)C2[O-])C1[O-])NC.N/C=C/C1C([O-])C(CC2C([O-])C(/C=C/N)C2[O-])C1[O-]
InChIInChI=1S/C19H30N2O4.C13H18N2O4/c1-5-10(20-3)7-12-16(22)14(17(12)23)9-15-18(24)13(19(15)25)8-11(6-2)21-4;14-3-1-6-10(16)8(11(6)17)5-9-12(18)7(2-4-15)13(9)19/h7-8,12-21H,5-6,9H2,1-4H3;1-4,6-13H,5,14-15H2/q2*-4/b10-7-,11-8-;3-1+,4-2+
InChIKeyNZXCLLVVELGURC-DALKKHBLSA-N
MW616.76 g/mol
LogP-6.46
Rot. Bonds12

About 2-[(E)-2-aminoethenyl]-4-[[3-[(E)-2-aminoethenyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(Z)-2-(methylamino)but-1-enyl]-4-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate

2-[(E)-2-aminoethenyl]-4-[[3-[(E)-2-aminoethenyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(Z)-2-(methylamino)but-1-enyl]-4-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate (PubChem CID 158220149) has the molecular formula C32H48N4O8-8 and a molecular weight of 616.76 g/mol. Its IUPAC name is 2-[(E)-2-aminoethenyl]-4-[[3-[(E)-2-aminoethenyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(Z)-2-(methylamino)but-1-enyl]-4-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate.

Molecular Properties

Compound Name2-[(E)-2-aminoethenyl]-4-[[3-[(E)-2-aminoethenyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(Z)-2-(methylamino)but-1-enyl]-4-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate
PubChem CID158220149
Molecular FormulaC32H48N4O8-8
Molecular Weight616.76 g/mol
Exact Mass616.35
IUPAC Name2-[(E)-2-aminoethenyl]-4-[[3-[(E)-2-aminoethenyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(Z)-2-(methylamino)but-1-enyl]-4-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate
SMILESCC/C(=C/C1C([O-])C(CC2C([O-])C(/C=C(/CC)NC)C2[O-])C1[O-])NC.N/C=C/C1C([O-])C(CC2C([O-])C(/C=C/N)C2[O-])C1[O-]
InChIInChI=1S/C19H30N2O4.C13H18N2O4/c1-5-10(20-3)7-12-16(22)14(17(12)23)9-15-18(24)13(19(15)25)8-11(6-2)21-4;14-3-1-6-10(16)8(11(6)17)5-9-12(18)7(2-4-15)13(9)19/h7-8,12-21H,5-6,9H2,1-4H3;1-4,6-13H,5,14-15H2/q2*-4/b10-7-,11-8-;3-1+,4-2+
InChIKeyNZXCLLVVELGURC-DALKKHBLSA-N
XLogP-6.46
TPSA260.58 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.76
LogP ≤ 5-6.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[(E)-2-aminoethenyl]-4-[[3-[(E)-2-aminoethenyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(Z)-2-(methylamino)but-1-enyl]-4-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-aminoethenyl]-4-[[3-[(E)-2-aminoethenyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(Z)-2-(methylamino)but-1-enyl]-4-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate?
The IUPAC name of 2-[(E)-2-aminoethenyl]-4-[[3-[(E)-2-aminoethenyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(Z)-2-(methylamino)but-1-enyl]-4-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate (CID 158220149) is 2-[(E)-2-aminoethenyl]-4-[[3-[(E)-2-aminoethenyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(Z)-2-(methylamino)but-1-enyl]-4-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate.
What is the SMILES notation for 2-[(E)-2-aminoethenyl]-4-[[3-[(E)-2-aminoethenyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(Z)-2-(methylamino)but-1-enyl]-4-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate?
The canonical SMILES for 2-[(E)-2-aminoethenyl]-4-[[3-[(E)-2-aminoethenyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(Z)-2-(methylamino)but-1-enyl]-4-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate is CC/C(=C/C1C([O-])C(CC2C([O-])C(/C=C(/CC)NC)C2[O-])C1[O-])NC.N/C=C/C1C([O-])C(CC2C([O-])C(/C=C/N)C2[O-])C1[O-].
What is the InChIKey of 2-[(E)-2-aminoethenyl]-4-[[3-[(E)-2-aminoethenyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(Z)-2-(methylamino)but-1-enyl]-4-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate?
The InChIKey is NZXCLLVVELGURC-DALKKHBLSA-N. The full InChI is InChI=1S/C19H30N2O4.C13H18N2O4/c1-5-10(20-3)7-12-16(22)14(17(12)23)9-15-18(24)13(19(15)25)8-11(6-2)21-4;14-3-1-6-10(16)8(11(6)17)5-9-12(18)7(2-4-15)13(9)19/h7-8,12-21H,5-6,9H2,1-4H3;1-4,6-13H,5,14-15H2/q2*-4/b10-7-,11-8-;3-1+,4-2+.
What are the key properties of 2-[(E)-2-aminoethenyl]-4-[[3-[(E)-2-aminoethenyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(Z)-2-(methylamino)but-1-enyl]-4-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate?
2-[(E)-2-aminoethenyl]-4-[[3-[(E)-2-aminoethenyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(Z)-2-(methylamino)but-1-enyl]-4-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate has a molecular weight of 616.76 g/mol, XLogP of -6.46, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-aminoethenyl]-4-[[3-[(E)-2-aminoethenyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(Z)-2-(methylamino)but-1-enyl]-4-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate is sourced from PubChem (CID 158220149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).