dicesium;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-methyl-2-(triazol-2-yl)benzamide;hydride;4-(methylamino)-1-[2-(triazol-2-yl)phenyl]butan-1-one;2-[methyl-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]amino]pyridine-4-carbonitrile;oxido formate

C70H79Cs2N21O9 — CID 157315966

About dicesium;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-methyl-2-(triazol-2-yl)benzamide;hydride;4-(methylamino)-1-[2-(triazol-2-yl)phenyl]butan-1-one;2-[methyl-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]amino]pyridine-4-carbonitrile;oxido formate

dicesium;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-methyl-2-(triazol-2-yl)benzamide;hydride;4-(methylamino)-1-[2-(triazol-2-yl)phenyl]butan-1-one;2-[methyl-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]amino]pyridine-4-carbonitrile;oxido formate (PubChem CID 157315966) has the molecular formula C70H79Cs2N21O9 and a molecular weight of 1624.35 g/mol. Its IUPAC name is dicesium;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-methyl-2-(triazol-2-yl)benzamide;hydride;4-(methylamino)-1-[2-(triazol-2-yl)phenyl]butan-1-one;2-[methyl-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]amino]pyridine-4-carbonitrile;oxido formate.

Molecular Properties

• Compound Name: dicesium;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-methyl-2-(triazol-2-yl)benzamide;hydride;4-(methylamino)-1-[2-(triazol-2-yl)phenyl]butan-1-one;2-[methyl-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]amino]pyridine-4-carbonitrile;oxido formate
• PubChem CID: 157315966
• Molecular Formula: C70H79Cs2N21O9
• Molecular Weight: 1624.35 g/mol
• Exact Mass: 1623.45
• IUPAC Name: dicesium;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-methyl-2-(triazol-2-yl)benzamide;hydride;4-(methylamino)-1-[2-(triazol-2-yl)phenyl]butan-1-one;2-[methyl-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]amino]pyridine-4-carbonitrile;oxido formate
• SMILES: CN(CCCC(=O)c1ccccc1-n1nccn1)C(=O)OC(C)(C)C.CN(CCCC(=O)c1ccccc1-n1nccn1)c1cc(C#N)ccn1.CN(CCN(C)c1cc(C#N)ccn1)C(=O)c1ccccc1-n1nccn1.CNCCCC(=O)c1ccccc1-n1nccn1.O=CO[O-].[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C19H19N7O.C19H18N6O.C18H24N4O3.C13H16N4O.CH2O3.2Cs.H/c1-24(18-13-15(14-20)7-8-21-18)11-12-25(2)19(27)16-5-3-4-6-17(16)26-22-9-10-23-26;1-24(19-13-15(14-20)8-9-21-19)12-4-7-18(26)16-5-2-3-6-17(16)25-22-10-11-23-25;1-18(2,3)25-17(24)21(4)13-7-10-16(23)14-8-5-6-9-15(14)22-19-11-12-20-22;1-14-8-4-7-13(18)11-5-2-3-6-12(11)17-15-9-10-16-17;2-1-4-3;;;/h3-10,13H,11-12H2,1-2H3;2-3,5-6,8-11,13H,4,7,12H2,1H3;5-6,8-9,11-12H,7,10,13H2,1-4H3;2-3,5-6,9-10,14H,4,7-8H2,1H3;1,3H;;;/q;;;;;2*+1;-1/p-1
• InChIKey: RYHMJSFOJYPGTL-UHFFFAOYSA-M
• XLogP: 1.48
• TPSA: 365.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1624.35
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-methyl-2-(triazol-2-yl)benzamide;hydride;4-(methylamino)-1-[2-(triazol-2-yl)phenyl]butan-1-one;2-[methyl-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]amino]pyridine-4-carbonitrile;oxido formate?

The IUPAC name of dicesium;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-methyl-2-(triazol-2-yl)benzamide;hydride;4-(methylamino)-1-[2-(triazol-2-yl)phenyl]butan-1-one;2-[methyl-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]amino]pyridine-4-carbonitrile;oxido formate (CID 157315966) is dicesium;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-methyl-2-(triazol-2-yl)benzamide;hydride;4-(methylamino)-1-[2-(triazol-2-yl)phenyl]butan-1-one;2-[methyl-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]amino]pyridine-4-carbonitrile;oxido formate.

What is the SMILES notation for dicesium;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-methyl-2-(triazol-2-yl)benzamide;hydride;4-(methylamino)-1-[2-(triazol-2-yl)phenyl]butan-1-one;2-[methyl-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]amino]pyridine-4-carbonitrile;oxido formate?

The canonical SMILES for dicesium;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-methyl-2-(triazol-2-yl)benzamide;hydride;4-(methylamino)-1-[2-(triazol-2-yl)phenyl]butan-1-one;2-[methyl-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]amino]pyridine-4-carbonitrile;oxido formate is CN(CCCC(=O)c1ccccc1-n1nccn1)C(=O)OC(C)(C)C.CN(CCCC(=O)c1ccccc1-n1nccn1)c1cc(C#N)ccn1.CN(CCN(C)c1cc(C#N)ccn1)C(=O)c1ccccc1-n1nccn1.CNCCCC(=O)c1ccccc1-n1nccn1.O=CO[O-].[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-methyl-2-(triazol-2-yl)benzamide;hydride;4-(methylamino)-1-[2-(triazol-2-yl)phenyl]butan-1-one;2-[methyl-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]amino]pyridine-4-carbonitrile;oxido formate?

The InChIKey is RYHMJSFOJYPGTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19N7O.C19H18N6O.C18H24N4O3.C13H16N4O.CH2O3.2Cs.H/c1-24(18-13-15(14-20)7-8-21-18)11-12-25(2)19(27)16-5-3-4-6-17(16)26-22-9-10-23-26;1-24(19-13-15(14-20)8-9-21-19)12-4-7-18(26)16-5-2-3-6-17(16)25-22-10-11-23-25;1-18(2,3)25-17(24)21(4)13-7-10-16(23)14-8-5-6-9-15(14)22-19-11-12-20-22;1-14-8-4-7-13(18)11-5-2-3-6-12(11)17-15-9-10-16-17;2-1-4-3;;;/h3-10,13H,11-12H2,1-2H3;2-3,5-6,8-11,13H,4,7,12H2,1H3;5-6,8-9,11-12H,7,10,13H2,1-4H3;2-3,5-6,9-10,14H,4,7-8H2,1H3;1,3H;;;/q;;;;;2*+1;-1/p-1.

What are the key properties of dicesium;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-methyl-2-(triazol-2-yl)benzamide;hydride;4-(methylamino)-1-[2-(triazol-2-yl)phenyl]butan-1-one;2-[methyl-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]amino]pyridine-4-carbonitrile;oxido formate?

dicesium;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-methyl-2-(triazol-2-yl)benzamide;hydride;4-(methylamino)-1-[2-(triazol-2-yl)phenyl]butan-1-one;2-[methyl-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]amino]pyridine-4-carbonitrile;oxido formate has a molecular weight of 1624.35 g/mol, XLogP of 1.48, 26 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-methyl-2-(triazol-2-yl)benzamide;hydride;4-(methylamino)-1-[2-(triazol-2-yl)phenyl]butan-1-one;2-[methyl-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]amino]pyridine-4-carbonitrile;oxido formate is sourced from PubChem (CID 157315966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).