carbon dioxide;2-(dimethylamino)acetic acid;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;[(E)-2-phenylethenyl]boronic acid

C26H32B2N2O10 — CID 159387092

IUPACcarbon dioxide;2-(dimethylamino)acetic acid;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;[(E)-2-phenylethenyl]boronic acid
SMILESCN(C)CC(=O)O.C[N+]12CC(=O)O[B-]1(/C=C/c1ccccc1)OC(=O)C2.O=C=O.OB(O)/C=C/c1ccccc1
InChIInChI=1S/C13H14BNO4.C8H9BO2.C4H9NO2.CO2/c1-15-9-12(16)18-14(15,19-13(17)10-15)8-7-11-5-3-2-4-6-11;10-9(11)7-6-8-4-2-1-3-5-8;1-5(2)3-4(6)7;2-1-3/h2-8H,9-10H2,1H3;1-7,10-11H;3H2,1-2H3,(H,6,7);/b8-7+;7-6+;;
InChIKeyLLQCQWSWWKXKPB-AFIOOOHBSA-N
MW554.17 g/mol
LogP0.50
Rot. Bonds6

About carbon dioxide;2-(dimethylamino)acetic acid;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;[(E)-2-phenylethenyl]boronic acid

carbon dioxide;2-(dimethylamino)acetic acid;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;[(E)-2-phenylethenyl]boronic acid (PubChem CID 159387092) has the molecular formula C26H32B2N2O10 and a molecular weight of 554.17 g/mol. Its IUPAC name is carbon dioxide;2-(dimethylamino)acetic acid;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;[(E)-2-phenylethenyl]boronic acid.

Molecular Properties

Compound Namecarbon dioxide;2-(dimethylamino)acetic acid;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;[(E)-2-phenylethenyl]boronic acid
PubChem CID159387092
Molecular FormulaC26H32B2N2O10
Molecular Weight554.17 g/mol
Exact Mass554.22
IUPAC Namecarbon dioxide;2-(dimethylamino)acetic acid;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;[(E)-2-phenylethenyl]boronic acid
SMILESCN(C)CC(=O)O.C[N+]12CC(=O)O[B-]1(/C=C/c1ccccc1)OC(=O)C2.O=C=O.OB(O)/C=C/c1ccccc1
InChIInChI=1S/C13H14BNO4.C8H9BO2.C4H9NO2.CO2/c1-15-9-12(16)18-14(15,19-13(17)10-15)8-7-11-5-3-2-4-6-11;10-9(11)7-6-8-4-2-1-3-5-8;1-5(2)3-4(6)7;2-1-3/h2-8H,9-10H2,1H3;1-7,10-11H;3H2,1-2H3,(H,6,7);/b8-7+;7-6+;;
InChIKeyLLQCQWSWWKXKPB-AFIOOOHBSA-N
XLogP0.50
TPSA167.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.17
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze carbon dioxide;2-(dimethylamino)acetic acid;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;[(E)-2-phenylethenyl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-(dimethylamino)acetic acid;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;[(E)-2-phenylethenyl]boronic acid?
The IUPAC name of carbon dioxide;2-(dimethylamino)acetic acid;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;[(E)-2-phenylethenyl]boronic acid (CID 159387092) is carbon dioxide;2-(dimethylamino)acetic acid;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;[(E)-2-phenylethenyl]boronic acid.
What is the SMILES notation for carbon dioxide;2-(dimethylamino)acetic acid;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;[(E)-2-phenylethenyl]boronic acid?
The canonical SMILES for carbon dioxide;2-(dimethylamino)acetic acid;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;[(E)-2-phenylethenyl]boronic acid is CN(C)CC(=O)O.C[N+]12CC(=O)O[B-]1(/C=C/c1ccccc1)OC(=O)C2.O=C=O.OB(O)/C=C/c1ccccc1.
What is the InChIKey of carbon dioxide;2-(dimethylamino)acetic acid;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;[(E)-2-phenylethenyl]boronic acid?
The InChIKey is LLQCQWSWWKXKPB-AFIOOOHBSA-N. The full InChI is InChI=1S/C13H14BNO4.C8H9BO2.C4H9NO2.CO2/c1-15-9-12(16)18-14(15,19-13(17)10-15)8-7-11-5-3-2-4-6-11;10-9(11)7-6-8-4-2-1-3-5-8;1-5(2)3-4(6)7;2-1-3/h2-8H,9-10H2,1H3;1-7,10-11H;3H2,1-2H3,(H,6,7);/b8-7+;7-6+;;.
What are the key properties of carbon dioxide;2-(dimethylamino)acetic acid;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;[(E)-2-phenylethenyl]boronic acid?
carbon dioxide;2-(dimethylamino)acetic acid;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;[(E)-2-phenylethenyl]boronic acid has a molecular weight of 554.17 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2-(dimethylamino)acetic acid;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;[(E)-2-phenylethenyl]boronic acid is sourced from PubChem (CID 159387092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).