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

C27H30N6O9Sm — CID 139213293

IUPACtris(6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
SMILESCCNC(=O)c1cccc(C(=O)O)n1.CCNC(=O)c1cccc(C(=O)O)n1.CCNC(=O)c1cccc(C(=O)O)n1.[Sm]
InChIInChI=1S/3C9H10N2O3.Sm/c3*1-2-10-8(12)6-4-3-5-7(11-6)9(13)14;/h3*3-5H,2H2,1H3,(H,10,12)(H,13,14);
InChIKeyWSFIKACKERAQJO-UHFFFAOYSA-N
MW732.93 g/mol
LogP1.59
Rot. Bonds9

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

tris(6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium (PubChem CID 139213293) has the molecular formula C27H30N6O9Sm and a molecular weight of 732.93 g/mol. Its IUPAC name is tris(6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium.

Molecular Properties

Compound Nametris(6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
PubChem CID139213293
Molecular FormulaC27H30N6O9Sm
Molecular Weight732.93 g/mol
Exact Mass734.13
IUPAC Nametris(6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
SMILESCCNC(=O)c1cccc(C(=O)O)n1.CCNC(=O)c1cccc(C(=O)O)n1.CCNC(=O)c1cccc(C(=O)O)n1.[Sm]
InChIInChI=1S/3C9H10N2O3.Sm/c3*1-2-10-8(12)6-4-3-5-7(11-6)9(13)14;/h3*3-5H,2H2,1H3,(H,10,12)(H,13,14);
InChIKeyWSFIKACKERAQJO-UHFFFAOYSA-N
XLogP1.59
TPSA237.87 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.93
LogP ≤ 51.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

6-[[2-[(6-Carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid
CID 58567052
6-(Methylcarbamoyl)pyridine-2-carboxylic acid
CID 43558273
2,2'-Bipyridine-6,6'-dicarboxylic Acid
CID 9959961
6-((1-((R)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-4-mercapto-1-oxobutan-2-yl)carbamoyl)picolinic acid
CID 44417193
6,6'-(Azanediylbis(methylene))dipicolinic acid
CID 155126357
6-[[Carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 101447146
6-[[[(1R)-1-carboxyethyl]-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 164617954
6-[[[(1S)-1-carboxyethyl]-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 164628260
6-(Phenylcarbamoyl)pyridine-2-carboxylic acid
CID 43558257
6-(Cyclohexylcarbamoyl)pyridine-2-carboxylic acid
CID 43558256
6-[(Propan-2-yl)carbamoyl]pyridine-2-carboxylic acid
CID 43558264
6-(2-Methylpropylcarbamoyl)pyridine-2-carboxylic acid
CID 43558270

Frequently Asked Questions

What is the IUPAC name of tris(6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium?
The IUPAC name of tris(6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium (CID 139213293) is tris(6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium.
What is the SMILES notation for tris(6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium?
The canonical SMILES for tris(6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium is CCNC(=O)c1cccc(C(=O)O)n1.CCNC(=O)c1cccc(C(=O)O)n1.CCNC(=O)c1cccc(C(=O)O)n1.[Sm].
What is the InChIKey of tris(6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium?
The InChIKey is WSFIKACKERAQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H10N2O3.Sm/c3*1-2-10-8(12)6-4-3-5-7(11-6)9(13)14;/h3*3-5H,2H2,1H3,(H,10,12)(H,13,14);.
What are the key properties of tris(6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium?
tris(6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium has a molecular weight of 732.93 g/mol, XLogP of 1.59, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium is sourced from PubChem (CID 139213293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).