benzyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidoselenoate

C24H18N2O6Se — CID 51033379

IUPACbenzyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidoselenoate
SMILESO=C(/N=C(/NC(=O)c1ccc2c(c1)OCO2)[Se]Cc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H18N2O6Se/c27-22(16-6-8-18-20(10-16)31-13-29-18)25-24(33-12-15-4-2-1-3-5-15)26-23(28)17-7-9-19-21(11-17)32-14-30-19/h1-11H,12-14H2,(H,25,26,27,28)
InChIKeySPVRICPGYXEALU-UHFFFAOYSA-N
MW509.38 g/mol
LogP2.97
Rot. Bonds5

About benzyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidoselenoate

benzyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidoselenoate (PubChem CID 51033379) has the molecular formula C24H18N2O6Se and a molecular weight of 509.38 g/mol. Its IUPAC name is benzyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidoselenoate.

Molecular Properties

Compound Namebenzyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidoselenoate
PubChem CID51033379
Molecular FormulaC24H18N2O6Se
Molecular Weight509.38 g/mol
Exact Mass510.03
IUPAC Namebenzyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidoselenoate
SMILESO=C(/N=C(/NC(=O)c1ccc2c(c1)OCO2)[Se]Cc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H18N2O6Se/c27-22(16-6-8-18-20(10-16)31-13-29-18)25-24(33-12-15-4-2-1-3-5-15)26-23(28)17-7-9-19-21(11-17)32-14-30-19/h1-11H,12-14H2,(H,25,26,27,28)
InChIKeySPVRICPGYXEALU-UHFFFAOYSA-N
XLogP2.97
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidoselenoate?
The IUPAC name of benzyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidoselenoate (CID 51033379) is benzyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidoselenoate.
What is the SMILES notation for benzyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidoselenoate?
The canonical SMILES for benzyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidoselenoate is O=C(/N=C(/NC(=O)c1ccc2c(c1)OCO2)[Se]Cc1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of benzyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidoselenoate?
The InChIKey is SPVRICPGYXEALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O6Se/c27-22(16-6-8-18-20(10-16)31-13-29-18)25-24(33-12-15-4-2-1-3-5-15)26-23(28)17-7-9-19-21(11-17)32-14-30-19/h1-11H,12-14H2,(H,25,26,27,28).
What are the key properties of benzyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidoselenoate?
benzyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidoselenoate has a molecular weight of 509.38 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidoselenoate is sourced from PubChem (CID 51033379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).