dicesium;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;N-ethyl-N-[2-(methylamino)ethyl]-2-(triazol-2-yl)benzamide;hydride;oxido formate;thionyl dichloride;2-(triazol-2-yl)benzoic acid;2-(triazol-2-yl)benzoyl chloride

C98H124Cl3Cs2N29O17S — CID 160803513

IUPACdicesium;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;N-ethyl-N-[2-(methylamino)ethyl]-2-(triazol-2-yl)benzamide;hydride;oxido formate;thionyl dichloride;2-(triazol-2-yl)benzoic acid;2-(triazol-2-yl)benzoyl chloride
SMILESCCN(CCN(C)C(=O)OC(C)(C)C)C(=O)c1ccccc1-n1nccn1.CCN(CCN(C)c1cc(C#N)ccn1)C(=O)c1ccccc1-n1nccn1.CCN(CCNC)C(=O)c1ccccc1-n1nccn1.CN(CCCC(=O)c1ccccc1-n1nccn1)C(=O)OC(C)(C)C.CN(CCN)C(=O)OC(C)(C)C.O=C(Cl)c1ccccc1-n1nccn1.O=C(O)c1ccccc1-n1nccn1.O=CO[O-].O=S(Cl)Cl.[Cs+].[Cs+].[H-]
InChIInChI=1S/C20H21N7O.C19H27N5O3.C18H24N4O3.C14H19N5O.C9H6ClN3O.C9H7N3O2.C8H18N2O2.CH2O3.Cl2OS.2Cs.H/c1-3-26(13-12-25(2)19-14-16(15-21)8-9-22-19)20(28)17-6-4-5-7-18(17)27-23-10-11-24-27;1-6-23(14-13-22(5)18(26)27-19(2,3)4)17(25)15-9-7-8-10-16(15)24-20-11-12-21-24;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;1-3-18(11-10-15-2)14(20)12-6-4-5-7-13(12)19-16-8-9-17-19;10-9(14)7-3-1-2-4-8(7)13-11-5-6-12-13;13-9(14)7-3-1-2-4-8(7)12-10-5-6-11-12;1-8(2,3)12-7(11)10(4)6-5-9;2-1-4-3;1-4(2)3;;;/h4-11,14H,3,12-13H2,1-2H3;7-12H,6,13-14H2,1-5H3;5-6,8-9,11-12H,7,10,13H2,1-4H3;4-9,15H,3,10-11H2,1-2H3;1-6H;1-6H,(H,13,14);5-6,9H2,1-4H3;1,3H;;;;/q;;;;;;;;;2*+1;-1/p-1
InChIKeyXEIZTZCGYKDCBG-UHFFFAOYSA-M
MW2384.49 g/mol
LogP5.80
Rot. Bonds32

About dicesium;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;N-ethyl-N-[2-(methylamino)ethyl]-2-(triazol-2-yl)benzamide;hydride;oxido formate;thionyl dichloride;2-(triazol-2-yl)benzoic acid;2-(triazol-2-yl)benzoyl chloride

dicesium;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;N-ethyl-N-[2-(methylamino)ethyl]-2-(triazol-2-yl)benzamide;hydride;oxido formate;thionyl dichloride;2-(triazol-2-yl)benzoic acid;2-(triazol-2-yl)benzoyl chloride (PubChem CID 160803513) has the molecular formula C98H124Cl3Cs2N29O17S and a molecular weight of 2384.49 g/mol. Its IUPAC name is dicesium;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;N-ethyl-N-[2-(methylamino)ethyl]-2-(triazol-2-yl)benzamide;hydride;oxido formate;thionyl dichloride;2-(triazol-2-yl)benzoic acid;2-(triazol-2-yl)benzoyl chloride.

Molecular Properties

Compound Namedicesium;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;N-ethyl-N-[2-(methylamino)ethyl]-2-(triazol-2-yl)benzamide;hydride;oxido formate;thionyl dichloride;2-(triazol-2-yl)benzoic acid;2-(triazol-2-yl)benzoyl chloride
PubChem CID160803513
Molecular FormulaC98H124Cl3Cs2N29O17S
Molecular Weight2384.49 g/mol
Exact Mass2381.66
IUPAC Namedicesium;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;N-ethyl-N-[2-(methylamino)ethyl]-2-(triazol-2-yl)benzamide;hydride;oxido formate;thionyl dichloride;2-(triazol-2-yl)benzoic acid;2-(triazol-2-yl)benzoyl chloride
SMILESCCN(CCN(C)C(=O)OC(C)(C)C)C(=O)c1ccccc1-n1nccn1.CCN(CCN(C)c1cc(C#N)ccn1)C(=O)c1ccccc1-n1nccn1.CCN(CCNC)C(=O)c1ccccc1-n1nccn1.CN(CCCC(=O)c1ccccc1-n1nccn1)C(=O)OC(C)(C)C.CN(CCN)C(=O)OC(C)(C)C.O=C(Cl)c1ccccc1-n1nccn1.O=C(O)c1ccccc1-n1nccn1.O=CO[O-].O=S(Cl)Cl.[Cs+].[Cs+].[H-]
InChIInChI=1S/C20H21N7O.C19H27N5O3.C18H24N4O3.C14H19N5O.C9H6ClN3O.C9H7N3O2.C8H18N2O2.CH2O3.Cl2OS.2Cs.H/c1-3-26(13-12-25(2)19-14-16(15-21)8-9-22-19)20(28)17-6-4-5-7-18(17)27-23-10-11-24-27;1-6-23(14-13-22(5)18(26)27-19(2,3)4)17(25)15-9-7-8-10-16(15)24-20-11-12-21-24;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;1-3-18(11-10-15-2)14(20)12-6-4-5-7-13(12)19-16-8-9-17-19;10-9(14)7-3-1-2-4-8(7)13-11-5-6-12-13;13-9(14)7-3-1-2-4-8(7)12-10-5-6-11-12;1-8(2,3)12-7(11)10(4)6-5-9;2-1-4-3;1-4(2)3;;;/h4-11,14H,3,12-13H2,1-2H3;7-12H,6,13-14H2,1-5H3;5-6,8-9,11-12H,7,10,13H2,1-4H3;4-9,15H,3,10-11H2,1-2H3;1-6H;1-6H,(H,13,14);5-6,9H2,1-4H3;1,3H;;;;/q;;;;;;;;;2*+1;-1/p-1
InChIKeyXEIZTZCGYKDCBG-UHFFFAOYSA-M
XLogP5.80
TPSA549.65 Ų
H-Bond Donors3
H-Bond Acceptors39
Rotatable Bonds32
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002384.49
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dicesium;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;N-ethyl-N-[2-(methylamino)ethyl]-2-(triazol-2-yl)benzamide;hydride;oxido formate;thionyl dichloride;2-(triazol-2-yl)benzoic acid;2-(triazol-2-yl)benzoyl chloride with MolForge

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Related Compounds

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
tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-(tetrazol-2-yl)benzoic acid
CID 158364863

Frequently Asked Questions

What is the IUPAC name of dicesium;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;N-ethyl-N-[2-(methylamino)ethyl]-2-(triazol-2-yl)benzamide;hydride;oxido formate;thionyl dichloride;2-(triazol-2-yl)benzoic acid;2-(triazol-2-yl)benzoyl chloride?
The IUPAC name of dicesium;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;N-ethyl-N-[2-(methylamino)ethyl]-2-(triazol-2-yl)benzamide;hydride;oxido formate;thionyl dichloride;2-(triazol-2-yl)benzoic acid;2-(triazol-2-yl)benzoyl chloride (CID 160803513) is dicesium;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;N-ethyl-N-[2-(methylamino)ethyl]-2-(triazol-2-yl)benzamide;hydride;oxido formate;thionyl dichloride;2-(triazol-2-yl)benzoic acid;2-(triazol-2-yl)benzoyl chloride.
What is the SMILES notation for dicesium;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;N-ethyl-N-[2-(methylamino)ethyl]-2-(triazol-2-yl)benzamide;hydride;oxido formate;thionyl dichloride;2-(triazol-2-yl)benzoic acid;2-(triazol-2-yl)benzoyl chloride?
The canonical SMILES for dicesium;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;N-ethyl-N-[2-(methylamino)ethyl]-2-(triazol-2-yl)benzamide;hydride;oxido formate;thionyl dichloride;2-(triazol-2-yl)benzoic acid;2-(triazol-2-yl)benzoyl chloride is CCN(CCN(C)C(=O)OC(C)(C)C)C(=O)c1ccccc1-n1nccn1.CCN(CCN(C)c1cc(C#N)ccn1)C(=O)c1ccccc1-n1nccn1.CCN(CCNC)C(=O)c1ccccc1-n1nccn1.CN(CCCC(=O)c1ccccc1-n1nccn1)C(=O)OC(C)(C)C.CN(CCN)C(=O)OC(C)(C)C.O=C(Cl)c1ccccc1-n1nccn1.O=C(O)c1ccccc1-n1nccn1.O=CO[O-].O=S(Cl)Cl.[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;N-ethyl-N-[2-(methylamino)ethyl]-2-(triazol-2-yl)benzamide;hydride;oxido formate;thionyl dichloride;2-(triazol-2-yl)benzoic acid;2-(triazol-2-yl)benzoyl chloride?
The InChIKey is XEIZTZCGYKDCBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21N7O.C19H27N5O3.C18H24N4O3.C14H19N5O.C9H6ClN3O.C9H7N3O2.C8H18N2O2.CH2O3.Cl2OS.2Cs.H/c1-3-26(13-12-25(2)19-14-16(15-21)8-9-22-19)20(28)17-6-4-5-7-18(17)27-23-10-11-24-27;1-6-23(14-13-22(5)18(26)27-19(2,3)4)17(25)15-9-7-8-10-16(15)24-20-11-12-21-24;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;1-3-18(11-10-15-2)14(20)12-6-4-5-7-13(12)19-16-8-9-17-19;10-9(14)7-3-1-2-4-8(7)13-11-5-6-12-13;13-9(14)7-3-1-2-4-8(7)12-10-5-6-11-12;1-8(2,3)12-7(11)10(4)6-5-9;2-1-4-3;1-4(2)3;;;/h4-11,14H,3,12-13H2,1-2H3;7-12H,6,13-14H2,1-5H3;5-6,8-9,11-12H,7,10,13H2,1-4H3;4-9,15H,3,10-11H2,1-2H3;1-6H;1-6H,(H,13,14);5-6,9H2,1-4H3;1,3H;;;;/q;;;;;;;;;2*+1;-1/p-1.
What are the key properties of dicesium;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;N-ethyl-N-[2-(methylamino)ethyl]-2-(triazol-2-yl)benzamide;hydride;oxido formate;thionyl dichloride;2-(triazol-2-yl)benzoic acid;2-(triazol-2-yl)benzoyl chloride?
dicesium;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;N-ethyl-N-[2-(methylamino)ethyl]-2-(triazol-2-yl)benzamide;hydride;oxido formate;thionyl dichloride;2-(triazol-2-yl)benzoic acid;2-(triazol-2-yl)benzoyl chloride has a molecular weight of 2384.49 g/mol, XLogP of 5.80, 32 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-oxo-4-[2-(triazol-2-yl)phenyl]butyl]carbamate;N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;N-ethyl-N-[2-(methylamino)ethyl]-2-(triazol-2-yl)benzamide;hydride;oxido formate;thionyl dichloride;2-(triazol-2-yl)benzoic acid;2-(triazol-2-yl)benzoyl chloride is sourced from PubChem (CID 160803513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).