dicesium;3-tert-butylaniline;(3-tert-butylphenyl) 7-[[2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2-chloro-4-nitropyridine;7-[(2-chloro-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;hydride;7-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;1-(4-methoxyphenyl)-N-methylmethanamine;bis(7-[[2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid);oxido formate

C137H149Cl2Cs2N11O24 — CID 159722681

About dicesium;3-tert-butylaniline;(3-tert-butylphenyl) 7-[[2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2-chloro-4-nitropyridine;7-[(2-chloro-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;hydride;7-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;1-(4-methoxyphenyl)-N-methylmethanamine;bis(7-[[2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid);oxido formate

dicesium;3-tert-butylaniline;(3-tert-butylphenyl) 7-[[2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2-chloro-4-nitropyridine;7-[(2-chloro-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;hydride;7-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;1-(4-methoxyphenyl)-N-methylmethanamine;bis(7-[[2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid);oxido formate (PubChem CID 159722681) has the molecular formula C137H149Cl2Cs2N11O24 and a molecular weight of 2670.47 g/mol. Its IUPAC name is dicesium;3-tert-butylaniline;(3-tert-butylphenyl) 7-[[2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2-chloro-4-nitropyridine;7-[(2-chloro-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;hydride;7-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;1-(4-methoxyphenyl)-N-methylmethanamine;bis(7-[[2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid);oxido formate.

Molecular Properties

• Compound Name: dicesium;3-tert-butylaniline;(3-tert-butylphenyl) 7-[[2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2-chloro-4-nitropyridine;7-[(2-chloro-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;hydride;7-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;1-(4-methoxyphenyl)-N-methylmethanamine;bis(7-[[2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid);oxido formate
• PubChem CID: 159722681
• Molecular Formula: C137H149Cl2Cs2N11O24
• Molecular Weight: 2670.47 g/mol
• Exact Mass: 2667.83
• IUPAC Name: dicesium;3-tert-butylaniline;(3-tert-butylphenyl) 7-[[2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2-chloro-4-nitropyridine;7-[(2-chloro-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;hydride;7-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;1-(4-methoxyphenyl)-N-methylmethanamine;bis(7-[[2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid);oxido formate
• SMILES: CC(C)(C)c1cccc(N)c1.CNCc1ccc(OC)cc1.COc1ccc(CN(C)c2cc(Oc3ccc4c(c3)CC(C(=O)O)CC4)ccn2)cc1.COc1ccc(CN(C)c2cc(Oc3ccc4c(c3)CC(C(=O)O)CC4)ccn2)cc1.COc1ccc(CN(C)c2cc(Oc3ccc4c(c3)CC(C(=O)Oc3cccc(C(C)(C)C)c3)CC4)ccn2)cc1.O=C(O)C1CCc2ccc(O)cc2C1.O=C(O)C1CCc2ccc(Oc3ccnc(Cl)c3)cc2C1.O=CO[O-].O=[N+]([O-])c1ccnc(Cl)c1.[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C35H38N2O4.2C25H26N2O4.C16H14ClNO3.C11H12O3.C10H15N.C9H13NO.C5H3ClN2O2.CH2O3.2Cs.H/c1-35(2,3)28-7-6-8-30(21-28)41-34(38)26-12-11-25-13-16-31(20-27(25)19-26)40-32-17-18-36-33(22-32)37(4)23-24-9-14-29(39-5)15-10-24;2*1-27(16-17-3-8-21(30-2)9-4-17)24-15-23(11-12-26-24)31-22-10-7-18-5-6-19(25(28)29)13-20(18)14-22;17-15-9-14(5-6-18-15)21-13-4-3-10-1-2-11(16(19)20)7-12(10)8-13;12-10-4-3-7-1-2-8(11(13)14)5-9(7)6-10;1-10(2,3)8-5-4-6-9(11)7-8;1-10-7-8-3-5-9(11-2)6-4-8;6-5-3-4(8(9)10)1-2-7-5;2-1-4-3;;;/h6-10,13-18,20-22,26H,11-12,19,23H2,1-5H3;2*3-4,7-12,14-15,19H,5-6,13,16H2,1-2H3,(H,28,29);3-6,8-9,11H,1-2,7H2,(H,19,20);3-4,6,8,12H,1-2,5H2,(H,13,14);4-7H,11H2,1-3H3;3-6,10H,7H2,1-2H3;1-3H;1,3H;;;/q;;;;;;;;;2*+1;-1/p-1
• InChIKey: HQXSGRWFOWVKJP-UHFFFAOYSA-M
• XLogP: 20.42
• TPSA: 474.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 31
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2670.47
LogP ≤ 5	20.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;3-tert-butylaniline;(3-tert-butylphenyl) 7-[[2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2-chloro-4-nitropyridine;7-[(2-chloro-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;hydride;7-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;1-(4-methoxyphenyl)-N-methylmethanamine;bis(7-[[2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid);oxido formate?

The IUPAC name of dicesium;3-tert-butylaniline;(3-tert-butylphenyl) 7-[[2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2-chloro-4-nitropyridine;7-[(2-chloro-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;hydride;7-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;1-(4-methoxyphenyl)-N-methylmethanamine;bis(7-[[2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid);oxido formate (CID 159722681) is dicesium;3-tert-butylaniline;(3-tert-butylphenyl) 7-[[2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2-chloro-4-nitropyridine;7-[(2-chloro-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;hydride;7-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;1-(4-methoxyphenyl)-N-methylmethanamine;bis(7-[[2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid);oxido formate.

What is the SMILES notation for dicesium;3-tert-butylaniline;(3-tert-butylphenyl) 7-[[2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2-chloro-4-nitropyridine;7-[(2-chloro-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;hydride;7-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;1-(4-methoxyphenyl)-N-methylmethanamine;bis(7-[[2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid);oxido formate?

The canonical SMILES for dicesium;3-tert-butylaniline;(3-tert-butylphenyl) 7-[[2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2-chloro-4-nitropyridine;7-[(2-chloro-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;hydride;7-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;1-(4-methoxyphenyl)-N-methylmethanamine;bis(7-[[2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid);oxido formate is CC(C)(C)c1cccc(N)c1.CNCc1ccc(OC)cc1.COc1ccc(CN(C)c2cc(Oc3ccc4c(c3)CC(C(=O)O)CC4)ccn2)cc1.COc1ccc(CN(C)c2cc(Oc3ccc4c(c3)CC(C(=O)O)CC4)ccn2)cc1.COc1ccc(CN(C)c2cc(Oc3ccc4c(c3)CC(C(=O)Oc3cccc(C(C)(C)C)c3)CC4)ccn2)cc1.O=C(O)C1CCc2ccc(O)cc2C1.O=C(O)C1CCc2ccc(Oc3ccnc(Cl)c3)cc2C1.O=CO[O-].O=[N+]([O-])c1ccnc(Cl)c1.[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;3-tert-butylaniline;(3-tert-butylphenyl) 7-[[2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2-chloro-4-nitropyridine;7-[(2-chloro-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;hydride;7-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;1-(4-methoxyphenyl)-N-methylmethanamine;bis(7-[[2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid);oxido formate?

The InChIKey is HQXSGRWFOWVKJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H38N2O4.2C25H26N2O4.C16H14ClNO3.C11H12O3.C10H15N.C9H13NO.C5H3ClN2O2.CH2O3.2Cs.H/c1-35(2,3)28-7-6-8-30(21-28)41-34(38)26-12-11-25-13-16-31(20-27(25)19-26)40-32-17-18-36-33(22-32)37(4)23-24-9-14-29(39-5)15-10-24;2*1-27(16-17-3-8-21(30-2)9-4-17)24-15-23(11-12-26-24)31-22-10-7-18-5-6-19(25(28)29)13-20(18)14-22;17-15-9-14(5-6-18-15)21-13-4-3-10-1-2-11(16(19)20)7-12(10)8-13;12-10-4-3-7-1-2-8(11(13)14)5-9(7)6-10;1-10(2,3)8-5-4-6-9(11)7-8;1-10-7-8-3-5-9(11-2)6-4-8;6-5-3-4(8(9)10)1-2-7-5;2-1-4-3;;;/h6-10,13-18,20-22,26H,11-12,19,23H2,1-5H3;2*3-4,7-12,14-15,19H,5-6,13,16H2,1-2H3,(H,28,29);3-6,8-9,11H,1-2,7H2,(H,19,20);3-4,6,8,12H,1-2,5H2,(H,13,14);4-7H,11H2,1-3H3;3-6,10H,7H2,1-2H3;1-3H;1,3H;;;/q;;;;;;;;;2*+1;-1/p-1.

What are the key properties of dicesium;3-tert-butylaniline;(3-tert-butylphenyl) 7-[[2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2-chloro-4-nitropyridine;7-[(2-chloro-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;hydride;7-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;1-(4-methoxyphenyl)-N-methylmethanamine;bis(7-[[2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid);oxido formate?

dicesium;3-tert-butylaniline;(3-tert-butylphenyl) 7-[[2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2-chloro-4-nitropyridine;7-[(2-chloro-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;hydride;7-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;1-(4-methoxyphenyl)-N-methylmethanamine;bis(7-[[2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid);oxido formate has a molecular weight of 2670.47 g/mol, XLogP of 20.42, 31 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;3-tert-butylaniline;(3-tert-butylphenyl) 7-[[2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2-chloro-4-nitropyridine;7-[(2-chloro-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;hydride;7-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;1-(4-methoxyphenyl)-N-methylmethanamine;bis(7-[[2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid);oxido formate is sourced from PubChem (CID 159722681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).