2-[(E)-2-aminoethenyl]-4-[[3-[(E)-2-aminoethenyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methyl]cyclobuta-1,3-diene-1,3-diolate;ethane;2-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methyl]-4-[(Z)-2-(methylamino)prop-1-enyl]cyclobuta-1,3-diene-1,3-diolate

C33H36N4O8-8 — CID 167712858

About 2-[(E)-2-aminoethenyl]-4-[[3-[(E)-2-aminoethenyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methyl]cyclobuta-1,3-diene-1,3-diolate;ethane;2-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methyl]-4-[(Z)-2-(methylamino)prop-1-enyl]cyclobuta-1,3-diene-1,3-diolate

2-[(E)-2-aminoethenyl]-4-[[3-[(E)-2-aminoethenyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methyl]cyclobuta-1,3-diene-1,3-diolate;ethane;2-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methyl]-4-[(Z)-2-(methylamino)prop-1-enyl]cyclobuta-1,3-diene-1,3-diolate (PubChem CID 167712858) has the molecular formula C33H36N4O8-8 and a molecular weight of 616.67 g/mol. Its IUPAC name is 2-[(E)-2-aminoethenyl]-4-[[3-[(E)-2-aminoethenyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methyl]cyclobuta-1,3-diene-1,3-diolate;ethane;2-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methyl]-4-[(Z)-2-(methylamino)prop-1-enyl]cyclobuta-1,3-diene-1,3-diolate.

Molecular Properties

• Compound Name: 2-[(E)-2-aminoethenyl]-4-[[3-[(E)-2-aminoethenyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methyl]cyclobuta-1,3-diene-1,3-diolate;ethane;2-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methyl]-4-[(Z)-2-(methylamino)prop-1-enyl]cyclobuta-1,3-diene-1,3-diolate
• PubChem CID: 167712858
• Molecular Formula: C33H36N4O8-8
• Molecular Weight: 616.67 g/mol
• Exact Mass: 616.26
• IUPAC Name: 2-[(E)-2-aminoethenyl]-4-[[3-[(E)-2-aminoethenyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methyl]cyclobuta-1,3-diene-1,3-diolate;ethane;2-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methyl]-4-[(Z)-2-(methylamino)prop-1-enyl]cyclobuta-1,3-diene-1,3-diolate
• SMILES: CC.CC/C(=C/C1=C([O-])C(CC2=C([O-])C(/C=C(/C)NC)=C2[O-])=C1[O-])NC.N/C=C/C1=C([O-])C(CC2=C([O-])C(/C=C/N)=C2[O-])=C1[O-]
• InChI: InChI=1S/C18H24N2O4.C13H14N2O4.C2H6/c1-5-10(20-4)7-12-17(23)14(18(12)24)8-13-15(21)11(16(13)22)6-9(2)19-3;14-3-1-6-10(16)8(11(6)17)5-9-12(18)7(2-4-15)13(9)19;1-2/h6-7,19-24H,5,8H2,1-4H3;1-4,16-19H,5,14-15H2;1-2H3/p-8/b9-6-,10-7-;3-1+,4-2+
• InChIKey: WMKDIWVABZZVCH-RFBHDWOYSA-F
• XLogP: -3.67
• TPSA: 260.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.67
LogP ≤ 5	-3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-aminoethenyl]-4-[[3-[(E)-2-aminoethenyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methyl]cyclobuta-1,3-diene-1,3-diolate;ethane;2-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methyl]-4-[(Z)-2-(methylamino)prop-1-enyl]cyclobuta-1,3-diene-1,3-diolate?

The IUPAC name of 2-[(E)-2-aminoethenyl]-4-[[3-[(E)-2-aminoethenyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methyl]cyclobuta-1,3-diene-1,3-diolate;ethane;2-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methyl]-4-[(Z)-2-(methylamino)prop-1-enyl]cyclobuta-1,3-diene-1,3-diolate (CID 167712858) is 2-[(E)-2-aminoethenyl]-4-[[3-[(E)-2-aminoethenyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methyl]cyclobuta-1,3-diene-1,3-diolate;ethane;2-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methyl]-4-[(Z)-2-(methylamino)prop-1-enyl]cyclobuta-1,3-diene-1,3-diolate.

What is the SMILES notation for 2-[(E)-2-aminoethenyl]-4-[[3-[(E)-2-aminoethenyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methyl]cyclobuta-1,3-diene-1,3-diolate;ethane;2-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methyl]-4-[(Z)-2-(methylamino)prop-1-enyl]cyclobuta-1,3-diene-1,3-diolate?

The canonical SMILES for 2-[(E)-2-aminoethenyl]-4-[[3-[(E)-2-aminoethenyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methyl]cyclobuta-1,3-diene-1,3-diolate;ethane;2-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methyl]-4-[(Z)-2-(methylamino)prop-1-enyl]cyclobuta-1,3-diene-1,3-diolate is CC.CC/C(=C/C1=C([O-])C(CC2=C([O-])C(/C=C(/C)NC)=C2[O-])=C1[O-])NC.N/C=C/C1=C([O-])C(CC2=C([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-dioxidocyclobuta-1,3-dien-1-yl]methyl]cyclobuta-1,3-diene-1,3-diolate;ethane;2-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methyl]-4-[(Z)-2-(methylamino)prop-1-enyl]cyclobuta-1,3-diene-1,3-diolate?

The InChIKey is WMKDIWVABZZVCH-RFBHDWOYSA-F. The full InChI is InChI=1S/C18H24N2O4.C13H14N2O4.C2H6/c1-5-10(20-4)7-12-17(23)14(18(12)24)8-13-15(21)11(16(13)22)6-9(2)19-3;14-3-1-6-10(16)8(11(6)17)5-9-12(18)7(2-4-15)13(9)19;1-2/h6-7,19-24H,5,8H2,1-4H3;1-4,16-19H,5,14-15H2;1-2H3/p-8/b9-6-,10-7-;3-1+,4-2+;.

What are the key properties of 2-[(E)-2-aminoethenyl]-4-[[3-[(E)-2-aminoethenyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methyl]cyclobuta-1,3-diene-1,3-diolate;ethane;2-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methyl]-4-[(Z)-2-(methylamino)prop-1-enyl]cyclobuta-1,3-diene-1,3-diolate?

2-[(E)-2-aminoethenyl]-4-[[3-[(E)-2-aminoethenyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methyl]cyclobuta-1,3-diene-1,3-diolate;ethane;2-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methyl]-4-[(Z)-2-(methylamino)prop-1-enyl]cyclobuta-1,3-diene-1,3-diolate has a molecular weight of 616.67 g/mol, XLogP of -3.67, 11 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-dioxidocyclobuta-1,3-dien-1-yl]methyl]cyclobuta-1,3-diene-1,3-diolate;ethane;2-[[3-[(Z)-2-(methylamino)but-1-enyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methyl]-4-[(Z)-2-(methylamino)prop-1-enyl]cyclobuta-1,3-diene-1,3-diolate is sourced from PubChem (CID 167712858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).