methyl N,N'-bis(quinoline-3-carbonyl)carbamimidoselenoate

C22H16N4O2Se — CID 46871677

IUPACmethyl N,N'-bis(quinoline-3-carbonyl)carbamimidoselenoate
SMILESC[Se]/C(=N\C(=O)c1cnc2ccccc2c1)NC(=O)c1cnc2ccccc2c1
InChIInChI=1S/C22H16N4O2Se/c1-29-22(25-20(27)16-10-14-6-2-4-8-18(14)23-12-16)26-21(28)17-11-15-7-3-5-9-19(15)24-13-17/h2-13H,1H3,(H,25,26,27,28)
InChIKeyUXKLQFHIHIOUDE-UHFFFAOYSA-N
MW447.36 g/mol
LogP3.46
Rot. Bonds3

About methyl N,N'-bis(quinoline-3-carbonyl)carbamimidoselenoate

methyl N,N'-bis(quinoline-3-carbonyl)carbamimidoselenoate (PubChem CID 46871677) has the molecular formula C22H16N4O2Se and a molecular weight of 447.36 g/mol. Its IUPAC name is methyl N,N'-bis(quinoline-3-carbonyl)carbamimidoselenoate.

Molecular Properties

Compound Namemethyl N,N'-bis(quinoline-3-carbonyl)carbamimidoselenoate
PubChem CID46871677
Molecular FormulaC22H16N4O2Se
Molecular Weight447.36 g/mol
Exact Mass448.04
IUPAC Namemethyl N,N'-bis(quinoline-3-carbonyl)carbamimidoselenoate
SMILESC[Se]/C(=N\C(=O)c1cnc2ccccc2c1)NC(=O)c1cnc2ccccc2c1
InChIInChI=1S/C22H16N4O2Se/c1-29-22(25-20(27)16-10-14-6-2-4-8-18(14)23-12-16)26-21(28)17-11-15-7-3-5-9-19(15)24-13-17/h2-13H,1H3,(H,25,26,27,28)
InChIKeyUXKLQFHIHIOUDE-UHFFFAOYSA-N
XLogP3.46
TPSA84.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl N,N'-bis(quinoline-3-carbonyl)carbamimidoselenoate?
The IUPAC name of methyl N,N'-bis(quinoline-3-carbonyl)carbamimidoselenoate (CID 46871677) is methyl N,N'-bis(quinoline-3-carbonyl)carbamimidoselenoate.
What is the SMILES notation for methyl N,N'-bis(quinoline-3-carbonyl)carbamimidoselenoate?
The canonical SMILES for methyl N,N'-bis(quinoline-3-carbonyl)carbamimidoselenoate is C[Se]/C(=N\C(=O)c1cnc2ccccc2c1)NC(=O)c1cnc2ccccc2c1.
What is the InChIKey of methyl N,N'-bis(quinoline-3-carbonyl)carbamimidoselenoate?
The InChIKey is UXKLQFHIHIOUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2Se/c1-29-22(25-20(27)16-10-14-6-2-4-8-18(14)23-12-16)26-21(28)17-11-15-7-3-5-9-19(15)24-13-17/h2-13H,1H3,(H,25,26,27,28).
What are the key properties of methyl N,N'-bis(quinoline-3-carbonyl)carbamimidoselenoate?
methyl N,N'-bis(quinoline-3-carbonyl)carbamimidoselenoate has a molecular weight of 447.36 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N,N'-bis(quinoline-3-carbonyl)carbamimidoselenoate is sourced from PubChem (CID 46871677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).