tris(4-[4-(dimethylamino)phenyl]-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium

C51H57N9O9Sm — CID 139213302

IUPACtris(4-[4-(dimethylamino)phenyl]-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
SMILESCCNC(=O)c1cc(-c2ccc(N(C)C)cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(N(C)C)cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(N(C)C)cc2)cc(C(=O)O)n1.[Sm]
InChIInChI=1S/3C17H19N3O3.Sm/c3*1-4-18-16(21)14-9-12(10-15(19-14)17(22)23)11-5-7-13(8-6-11)20(2)3;/h3*5-10H,4H2,1-3H3,(H,18,21)(H,22,23);
InChIKeyQTWAFUHYRGQRBA-UHFFFAOYSA-N
MW1090.43 g/mol
LogP6.79
Rot. Bonds15

About tris(4-[4-(dimethylamino)phenyl]-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium

tris(4-[4-(dimethylamino)phenyl]-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium (PubChem CID 139213302) has the molecular formula C51H57N9O9Sm and a molecular weight of 1090.43 g/mol. Its IUPAC name is tris(4-[4-(dimethylamino)phenyl]-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium.

Molecular Properties

Compound Nametris(4-[4-(dimethylamino)phenyl]-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
PubChem CID139213302
Molecular FormulaC51H57N9O9Sm
Molecular Weight1090.43 g/mol
Exact Mass1091.35
IUPAC Nametris(4-[4-(dimethylamino)phenyl]-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
SMILESCCNC(=O)c1cc(-c2ccc(N(C)C)cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(N(C)C)cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(N(C)C)cc2)cc(C(=O)O)n1.[Sm]
InChIInChI=1S/3C17H19N3O3.Sm/c3*1-4-18-16(21)14-9-12(10-15(19-14)17(22)23)11-5-7-13(8-6-11)20(2)3;/h3*5-10H,4H2,1-3H3,(H,18,21)(H,22,23);
InChIKeyQTWAFUHYRGQRBA-UHFFFAOYSA-N
XLogP6.79
TPSA247.59 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001090.43
LogP ≤ 56.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

Tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);samarium
CID 139213299
Tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);europium
CID 139213314
Tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);terbium
CID 139213329
Dysprosium;tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid)
CID 139213344
6-Fluoro-3-[[3-oxo-4-(2-piperazin-1-ylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid
CID 69752432
5-[4-[[(2R)-1-[(3-fluoro-4-methylphenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]amino]phenyl]-6-methylpyridine-2-carboxylic acid
CID 172365143
5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid
CID 178131793
5-[1-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid
CID 178131960
4-[4-[[4-(1-Cyclohexylethylcarbamoyl)-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]benzoic acid
CID 44215521
6-[[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]methyl]pyridine-2-carboxylic acid
CID 155783393
2-N,6-N-bis[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]pyridine-2,6-dicarboxamide
CID 11801463
2,2'-bipyridine-6,6'-dicarboxylic acid N,N'-bis(4-hexylphenyl)amide
CID 132275939

Frequently Asked Questions

What is the IUPAC name of tris(4-[4-(dimethylamino)phenyl]-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium?
The IUPAC name of tris(4-[4-(dimethylamino)phenyl]-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium (CID 139213302) is tris(4-[4-(dimethylamino)phenyl]-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium.
What is the SMILES notation for tris(4-[4-(dimethylamino)phenyl]-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium?
The canonical SMILES for tris(4-[4-(dimethylamino)phenyl]-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium is CCNC(=O)c1cc(-c2ccc(N(C)C)cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(N(C)C)cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(N(C)C)cc2)cc(C(=O)O)n1.[Sm].
What is the InChIKey of tris(4-[4-(dimethylamino)phenyl]-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium?
The InChIKey is QTWAFUHYRGQRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H19N3O3.Sm/c3*1-4-18-16(21)14-9-12(10-15(19-14)17(22)23)11-5-7-13(8-6-11)20(2)3;/h3*5-10H,4H2,1-3H3,(H,18,21)(H,22,23);.
What are the key properties of tris(4-[4-(dimethylamino)phenyl]-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium?
tris(4-[4-(dimethylamino)phenyl]-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium has a molecular weight of 1090.43 g/mol, XLogP of 6.79, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-[4-(dimethylamino)phenyl]-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium is sourced from PubChem (CID 139213302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).