tris(6-(ethylcarbamoyl)-4-(4-methoxyphenyl)pyridine-2-carboxylic acid);samarium

C48H48N6O12Sm — CID 139213296

IUPACtris(6-(ethylcarbamoyl)-4-(4-methoxyphenyl)pyridine-2-carboxylic acid);samarium
SMILESCCNC(=O)c1cc(-c2ccc(OC)cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(OC)cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(OC)cc2)cc(C(=O)O)n1.[Sm]
InChIInChI=1S/3C16H16N2O4.Sm/c3*1-3-17-15(19)13-8-11(9-14(18-13)16(20)21)10-4-6-12(22-2)7-5-10;/h3*4-9H,3H2,1-2H3,(H,17,19)(H,20,21);
InChIKeyWAODUKWQWUHBLX-UHFFFAOYSA-N
MW1051.30 g/mol
LogP6.62
Rot. Bonds15

About tris(6-(ethylcarbamoyl)-4-(4-methoxyphenyl)pyridine-2-carboxylic acid);samarium

tris(6-(ethylcarbamoyl)-4-(4-methoxyphenyl)pyridine-2-carboxylic acid);samarium (PubChem CID 139213296) has the molecular formula C48H48N6O12Sm and a molecular weight of 1051.30 g/mol. Its IUPAC name is tris(6-(ethylcarbamoyl)-4-(4-methoxyphenyl)pyridine-2-carboxylic acid);samarium.

Molecular Properties

Compound Nametris(6-(ethylcarbamoyl)-4-(4-methoxyphenyl)pyridine-2-carboxylic acid);samarium
PubChem CID139213296
Molecular FormulaC48H48N6O12Sm
Molecular Weight1051.30 g/mol
Exact Mass1052.25
IUPAC Nametris(6-(ethylcarbamoyl)-4-(4-methoxyphenyl)pyridine-2-carboxylic acid);samarium
SMILESCCNC(=O)c1cc(-c2ccc(OC)cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(OC)cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(OC)cc2)cc(C(=O)O)n1.[Sm]
InChIInChI=1S/3C16H16N2O4.Sm/c3*1-3-17-15(19)13-8-11(9-14(18-13)16(20)21)10-4-6-12(22-2)7-5-10;/h3*4-9H,3H2,1-2H3,(H,17,19)(H,20,21);
InChIKeyWAODUKWQWUHBLX-UHFFFAOYSA-N
XLogP6.62
TPSA265.56 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001051.30
LogP ≤ 56.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tris(6-(ethylcarbamoyl)-4-(4-methoxyphenyl)pyridine-2-carboxylic acid);samarium?
The IUPAC name of tris(6-(ethylcarbamoyl)-4-(4-methoxyphenyl)pyridine-2-carboxylic acid);samarium (CID 139213296) is tris(6-(ethylcarbamoyl)-4-(4-methoxyphenyl)pyridine-2-carboxylic acid);samarium.
What is the SMILES notation for tris(6-(ethylcarbamoyl)-4-(4-methoxyphenyl)pyridine-2-carboxylic acid);samarium?
The canonical SMILES for tris(6-(ethylcarbamoyl)-4-(4-methoxyphenyl)pyridine-2-carboxylic acid);samarium is CCNC(=O)c1cc(-c2ccc(OC)cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(OC)cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(OC)cc2)cc(C(=O)O)n1.[Sm].
What is the InChIKey of tris(6-(ethylcarbamoyl)-4-(4-methoxyphenyl)pyridine-2-carboxylic acid);samarium?
The InChIKey is WAODUKWQWUHBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H16N2O4.Sm/c3*1-3-17-15(19)13-8-11(9-14(18-13)16(20)21)10-4-6-12(22-2)7-5-10;/h3*4-9H,3H2,1-2H3,(H,17,19)(H,20,21);.
What are the key properties of tris(6-(ethylcarbamoyl)-4-(4-methoxyphenyl)pyridine-2-carboxylic acid);samarium?
tris(6-(ethylcarbamoyl)-4-(4-methoxyphenyl)pyridine-2-carboxylic acid);samarium has a molecular weight of 1051.30 g/mol, XLogP of 6.62, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(6-(ethylcarbamoyl)-4-(4-methoxyphenyl)pyridine-2-carboxylic acid);samarium is sourced from PubChem (CID 139213296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).