Sodium;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoic acid;15-bromo-14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;tert-butyl N-(4-hydroxybutyl)carbamate;N,N-diethylethanamine;N'-[2-[6-(ethylideneamino)-2-pyridinyl]-2-oxoethyl]-N,N-dimethylmethanimidamide;methyl 2-(4-aminobutoxy)-5-bromo-4-methylbenzoate;methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-methylbenzoate;methyl 5-bromo-2-hydroxy-4-methylbenzoate;methyl 5-bromo-4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate;14-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tritritiophosphane;hydroxide
C163H215BBr6N32NaO29P — CID 158435827
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACsodium;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoic acid;15-bromo-14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;tert-butyl N-(4-hydroxybutyl)carbamate;N,N-diethylethanamine;N'-[2-[6-(ethylideneamino)-2-pyridinyl]-2-oxoethyl]-N,N-dimethylmethanimidamide;methyl 2-(4-aminobutoxy)-5-bromo-4-methylbenzoate;methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-methylbenzoate;methyl 5-bromo-2-hydroxy-4-methylbenzoate;methyl 5-bromo-4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate;14-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tritritiophosphane;hydroxide
SMILESCC(C)(C)OC(=O)NCCCCO.CC=Nc1cccc(C(=O)C/N=C/N(C)C)n1.CCCn1cc(-c2cc3c(cc2C)OCCCCn2cnnc2-c2cccc(n2)NC3=O)cn1.CCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.CCN(CC)CC.COC(=O)c1cc(Br)c(C)cc1O.COC(=O)c1cc(Br)c(C)cc1OCCCCN.COC(=O)c1cc(Br)c(C)cc1OCCCCNC(=O)OC(C)(C)C.COC(=O)c1cc(Br)c(C)cc1OCCCCn1cnnc1-c1cccc(NC=O)n1.Cc1cc(OCCCCn2cnnc2-c2cccc(N)n2)c(C(=O)O)cc1Br.Cc1cc2c(cc1Br)C(=O)Nc1cccc(n1)-c1nncn1CCCCO2.[3H]P([3H])[3H].[Na+].[OH-]
InChIInChI=1S/C25H27N7O2.C21H22BrN5O4.C19H20BrN5O3.C19H18BrN5O2.C18H26BrNO5.C13H18BrNO3.C12H21BN2O2.C12H16N4O.C9H9BrO3.C9H19NO3.C6H15N.Na.H2O.H3P/c1-3-9-32-15-18(14-27-32)19-13-20-22(12-17(19)2)34-11-5-4-10-31-16-26-30-24(31)21-7-6-8-23(28-21)29-25(20)33;1-14-10-18(15(11-16(14)22)21(29)30-2)31-9-4-3-8-27-12-24-26-20(27)17-6-5-7-19(25-17)23-13-28;1-12-9-16(13(19(26)27)10-14(12)20)28-8-3-2-7-25-11-22-24-18(25)15-5-4-6-17(21)23-15;1-12-9-16-13(10-14(12)20)19(26)23-17-6-4-5-15(22-17)18-24-21-11-25(18)7-2-3-8-27-16;1-12-10-15(13(11-14(12)19)16(21)23-5)24-9-7-6-8-20-17(22)25-18(2,3)4;1-9-7-12(18-6-4-3-5-15)10(8-11(9)14)13(16)17-2;1-6-7-15-9-10(8-14-15)13-16-11(2,3)12(4,5)17-13;1-4-14-12-7-5-6-10(15-12)11(17)8-13-9-16(2)3;1-5-3-8(11)6(4-7(5)10)9(12)13-2;1-9(2,3)13-8(12)10-6-4-5-7-11;1-4-7(5-2)6-3;;;/h6-8,12-16H,3-5,9-11H2,1-2H3,(H,28,29,33);5-7,10-13H,3-4,8-9H2,1-2H3,(H,23,25,28);4-6,9-11H,2-3,7-8H2,1H3,(H2,21,23)(H,26,27);4-6,9-11H,2-3,7-8H2,1H3,(H,22,23,26);10-11H,6-9H2,1-5H3,(H,20,22);7-8H,3-6,15H2,1-2H3;8-9H,6-7H2,1-5H3;4-7,9H,8H2,1-3H3;3-4,11H,1-2H3;11H,4-7H2,1-3H3,(H,10,12);4-6H2,1-3H3;;1H2;1H3/q;;;;;;;;;;;+1;;/p-1/b;;;;;;;13-9+,14-4?;;;;;;/i;;;;;;;;;;;;;1T3
InChIKeyHCFBZFMEIQDAQE-CWSPOCHRSA-M
MW3636.93 g/mol
LogP27.18
Rot. Bonds50
About Sodium;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoic acid;15-bromo-14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;tert-butyl N-(4-hydroxybutyl)carbamate;N,N-diethylethanamine;N'-[2-[6-(ethylideneamino)-2-pyridinyl]-2-oxoethyl]-N,N-dimethylmethanimidamide;methyl 2-(4-aminobutoxy)-5-bromo-4-methylbenzoate;methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-methylbenzoate;methyl 5-bromo-2-hydroxy-4-methylbenzoate;methyl 5-bromo-4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate;14-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tritritiophosphane;hydroxide
Sodium;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoic acid;15-bromo-14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;tert-butyl N-(4-hydroxybutyl)carbamate;N,N-diethylethanamine;N'-[2-[6-(ethylideneamino)-2-pyridinyl]-2-oxoethyl]-N,N-dimethylmethanimidamide;methyl 2-(4-aminobutoxy)-5-bromo-4-methylbenzoate;methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-methylbenzoate;methyl 5-bromo-2-hydroxy-4-methylbenzoate;methyl 5-bromo-4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate;14-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tritritiophosphane;hydroxide (PubChem CID 158435827) has the molecular formula C163H215BBr6N32NaO29P and a molecular weight of 3636.93 g/mol. Its IUPAC name is sodium;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoic acid;15-bromo-14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;tert-butyl N-(4-hydroxybutyl)carbamate;N,N-diethylethanamine;N'-[2-[6-(ethylideneamino)-2-pyridinyl]-2-oxoethyl]-N,N-dimethylmethanimidamide;methyl 2-(4-aminobutoxy)-5-bromo-4-methylbenzoate;methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-methylbenzoate;methyl 5-bromo-2-hydroxy-4-methylbenzoate;methyl 5-bromo-4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate;14-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tritritiophosphane;hydroxide.
Molecular Properties
| Compound Name | Sodium;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoic acid;15-bromo-14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;tert-butyl N-(4-hydroxybutyl)carbamate;N,N-diethylethanamine;N'-[2-[6-(ethylideneamino)-2-pyridinyl]-2-oxoethyl]-N,N-dimethylmethanimidamide;methyl 2-(4-aminobutoxy)-5-bromo-4-methylbenzoate;methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-methylbenzoate;methyl 5-bromo-2-hydroxy-4-methylbenzoate;methyl 5-bromo-4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate;14-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tritritiophosphane;hydroxide |
|---|---|
| PubChem CID | 158435827 |
| Molecular Formula | C163H215BBr6N32NaO29P |
| Molecular Weight | 3636.93 g/mol |
| Exact Mass | 3629.14 |
| IUPAC Name | sodium;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoic acid;15-bromo-14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;tert-butyl N-(4-hydroxybutyl)carbamate;N,N-diethylethanamine;N'-[2-[6-(ethylideneamino)-2-pyridinyl]-2-oxoethyl]-N,N-dimethylmethanimidamide;methyl 2-(4-aminobutoxy)-5-bromo-4-methylbenzoate;methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-methylbenzoate;methyl 5-bromo-2-hydroxy-4-methylbenzoate;methyl 5-bromo-4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate;14-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tritritiophosphane;hydroxide |
| SMILES | CC(C)(C)OC(=O)NCCCCO.CC=Nc1cccc(C(=O)C/N=C/N(C)C)n1.CCCn1cc(-c2cc3c(cc2C)OCCCCn2cnnc2-c2cccc(n2)NC3=O)cn1.CCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.CCN(CC)CC.COC(=O)c1cc(Br)c(C)cc1O.COC(=O)c1cc(Br)c(C)cc1OCCCCN.COC(=O)c1cc(Br)c(C)cc1OCCCCNC(=O)OC(C)(C)C.COC(=O)c1cc(Br)c(C)cc1OCCCCn1cnnc1-c1cccc(NC=O)n1.Cc1cc(OCCCCn2cnnc2-c2cccc(N)n2)c(C(=O)O)cc1Br.Cc1cc2c(cc1Br)C(=O)Nc1cccc(n1)-c1nncn1CCCCO2.[3H]P([3H])[3H].[Na+].[OH-] |
| InChI | InChI=1S/C25H27N7O2.C21H22BrN5O4.C19H20BrN5O3.C19H18BrN5O2.C18H26BrNO5.C13H18BrNO3.C12H21BN2O2.C12H16N4O.C9H9BrO3.C9H19NO3.C6H15N.Na.H2O.H3P/c1-3-9-32-15-18(14-27-32)19-13-20-22(12-17(19)2)34-11-5-4-10-31-16-26-30-24(31)21-7-6-8-23(28-21)29-25(20)33;1-14-10-18(15(11-16(14)22)21(29)30-2)31-9-4-3-8-27-12-24-26-20(27)17-6-5-7-19(25-17)23-13-28;1-12-9-16(13(19(26)27)10-14(12)20)28-8-3-2-7-25-11-22-24-18(25)15-5-4-6-17(21)23-15;1-12-9-16-13(10-14(12)20)19(26)23-17-6-4-5-15(22-17)18-24-21-11-25(18)7-2-3-8-27-16;1-12-10-15(13(11-14(12)19)16(21)23-5)24-9-7-6-8-20-17(22)25-18(2,3)4;1-9-7-12(18-6-4-3-5-15)10(8-11(9)14)13(16)17-2;1-6-7-15-9-10(8-14-15)13-16-11(2,3)12(4,5)17-13;1-4-14-12-7-5-6-10(15-12)11(17)8-13-9-16(2)3;1-5-3-8(11)6(4-7(5)10)9(12)13-2;1-9(2,3)13-8(12)10-6-4-5-7-11;1-4-7(5-2)6-3;;;/h6-8,12-16H,3-5,9-11H2,1-2H3,(H,28,29,33);5-7,10-13H,3-4,8-9H2,1-2H3,(H,23,25,28);4-6,9-11H,2-3,7-8H2,1H3,(H2,21,23)(H,26,27);4-6,9-11H,2-3,7-8H2,1H3,(H,22,23,26);10-11H,6-9H2,1-5H3,(H,20,22);7-8H,3-6,15H2,1-2H3;8-9H,6-7H2,1-5H3;4-7,9H,8H2,1-3H3;3-4,11H,1-2H3;11H,4-7H2,1-3H3,(H,10,12);4-6H2,1-3H3;;1H2;1H3/q;;;;;;;;;;;+1;;/p-1/b;;;;;;;13-9+,14-4?;;;;;;/i;;;;;;;;;;;;;1T3 |
| InChIKey | HCFBZFMEIQDAQE-CWSPOCHRSA-M |
| XLogP | 27.18 |
| TPSA | 774.00 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 54 |
| Rotatable Bonds | 50 |
| Heavy Atoms | 233 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3636.93 |
| LogP ≤ 5 | 27.18 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 54 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Sodium;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoic acid;15-bromo-14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;tert-butyl N-(4-hydroxybutyl)carbamate;N,N-diethylethanamine;N'-[2-[6-(ethylideneamino)-2-pyridinyl]-2-oxoethyl]-N,N-dimethylmethanimidamide;methyl 2-(4-aminobutoxy)-5-bromo-4-methylbenzoate;methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-methylbenzoate;methyl 5-bromo-2-hydroxy-4-methylbenzoate;methyl 5-bromo-4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate;14-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tritritiophosphane;hydroxide?
The IUPAC name of Sodium;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoic acid;15-bromo-14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;tert-butyl N-(4-hydroxybutyl)carbamate;N,N-diethylethanamine;N'-[2-[6-(ethylideneamino)-2-pyridinyl]-2-oxoethyl]-N,N-dimethylmethanimidamide;methyl 2-(4-aminobutoxy)-5-bromo-4-methylbenzoate;methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-methylbenzoate;methyl 5-bromo-2-hydroxy-4-methylbenzoate;methyl 5-bromo-4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate;14-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tritritiophosphane;hydroxide (CID 158435827) is sodium;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoic acid;15-bromo-14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;tert-butyl N-(4-hydroxybutyl)carbamate;N,N-diethylethanamine;N'-[2-[6-(ethylideneamino)-2-pyridinyl]-2-oxoethyl]-N,N-dimethylmethanimidamide;methyl 2-(4-aminobutoxy)-5-bromo-4-methylbenzoate;methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-methylbenzoate;methyl 5-bromo-2-hydroxy-4-methylbenzoate;methyl 5-bromo-4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate;14-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tritritiophosphane;hydroxide.
What is the SMILES notation for Sodium;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoic acid;15-bromo-14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;tert-butyl N-(4-hydroxybutyl)carbamate;N,N-diethylethanamine;N'-[2-[6-(ethylideneamino)-2-pyridinyl]-2-oxoethyl]-N,N-dimethylmethanimidamide;methyl 2-(4-aminobutoxy)-5-bromo-4-methylbenzoate;methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-methylbenzoate;methyl 5-bromo-2-hydroxy-4-methylbenzoate;methyl 5-bromo-4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate;14-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tritritiophosphane;hydroxide?
The canonical SMILES for Sodium;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoic acid;15-bromo-14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;tert-butyl N-(4-hydroxybutyl)carbamate;N,N-diethylethanamine;N'-[2-[6-(ethylideneamino)-2-pyridinyl]-2-oxoethyl]-N,N-dimethylmethanimidamide;methyl 2-(4-aminobutoxy)-5-bromo-4-methylbenzoate;methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-methylbenzoate;methyl 5-bromo-2-hydroxy-4-methylbenzoate;methyl 5-bromo-4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate;14-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tritritiophosphane;hydroxide is CC(C)(C)OC(=O)NCCCCO.CC=Nc1cccc(C(=O)C/N=C/N(C)C)n1.CCCn1cc(-c2cc3c(cc2C)OCCCCn2cnnc2-c2cccc(n2)NC3=O)cn1.CCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.CCN(CC)CC.COC(=O)c1cc(Br)c(C)cc1O.COC(=O)c1cc(Br)c(C)cc1OCCCCN.COC(=O)c1cc(Br)c(C)cc1OCCCCNC(=O)OC(C)(C)C.COC(=O)c1cc(Br)c(C)cc1OCCCCn1cnnc1-c1cccc(NC=O)n1.Cc1cc(OCCCCn2cnnc2-c2cccc(N)n2)c(C(=O)O)cc1Br.Cc1cc2c(cc1Br)C(=O)Nc1cccc(n1)-c1nncn1CCCCO2.[3H]P([3H])[3H].[Na+].[OH-].
What is the InChIKey of Sodium;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoic acid;15-bromo-14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;tert-butyl N-(4-hydroxybutyl)carbamate;N,N-diethylethanamine;N'-[2-[6-(ethylideneamino)-2-pyridinyl]-2-oxoethyl]-N,N-dimethylmethanimidamide;methyl 2-(4-aminobutoxy)-5-bromo-4-methylbenzoate;methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-methylbenzoate;methyl 5-bromo-2-hydroxy-4-methylbenzoate;methyl 5-bromo-4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate;14-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tritritiophosphane;hydroxide?
The InChIKey is HCFBZFMEIQDAQE-CWSPOCHRSA-M. The full InChI is InChI=1S/C25H27N7O2.C21H22BrN5O4.C19H20BrN5O3.C19H18BrN5O2.C18H26BrNO5.C13H18BrNO3.C12H21BN2O2.C12H16N4O.C9H9BrO3.C9H19NO3.C6H15N.Na.H2O.H3P/c1-3-9-32-15-18(14-27-32)19-13-20-22(12-17(19)2)34-11-5-4-10-31-16-26-30-24(31)21-7-6-8-23(28-21)29-25(20)33;1-14-10-18(15(11-16(14)22)21(29)30-2)31-9-4-3-8-27-12-24-26-20(27)17-6-5-7-19(25-17)23-13-28;1-12-9-16(13(19(26)27)10-14(12)20)28-8-3-2-7-25-11-22-24-18(25)15-5-4-6-17(21)23-15;1-12-9-16-13(10-14(12)20)19(26)23-17-6-4-5-15(22-17)18-24-21-11-25(18)7-2-3-8-27-16;1-12-10-15(13(11-14(12)19)16(21)23-5)24-9-7-6-8-20-17(22)25-18(2,3)4;1-9-7-12(18-6-4-3-5-15)10(8-11(9)14)13(16)17-2;1-6-7-15-9-10(8-14-15)13-16-11(2,3)12(4,5)17-13;1-4-14-12-7-5-6-10(15-12)11(17)8-13-9-16(2)3;1-5-3-8(11)6(4-7(5)10)9(12)13-2;1-9(2,3)13-8(12)10-6-4-5-7-11;1-4-7(5-2)6-3;;;/h6-8,12-16H,3-5,9-11H2,1-2H3,(H,28,29,33);5-7,10-13H,3-4,8-9H2,1-2H3,(H,23,25,28);4-6,9-11H,2-3,7-8H2,1H3,(H2,21,23)(H,26,27);4-6,9-11H,2-3,7-8H2,1H3,(H,22,23,26);10-11H,6-9H2,1-5H3,(H,20,22);7-8H,3-6,15H2,1-2H3;8-9H,6-7H2,1-5H3;4-7,9H,8H2,1-3H3;3-4,11H,1-2H3;11H,4-7H2,1-3H3,(H,10,12);4-6H2,1-3H3;;1H2;1H3/q;;;;;;;;;;;+1;;/p-1/b;;;;;;;13-9+,14-4?;;;;;;/i;;;;;;;;;;;;;1T3.
What are the key properties of Sodium;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoic acid;15-bromo-14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;tert-butyl N-(4-hydroxybutyl)carbamate;N,N-diethylethanamine;N'-[2-[6-(ethylideneamino)-2-pyridinyl]-2-oxoethyl]-N,N-dimethylmethanimidamide;methyl 2-(4-aminobutoxy)-5-bromo-4-methylbenzoate;methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-methylbenzoate;methyl 5-bromo-2-hydroxy-4-methylbenzoate;methyl 5-bromo-4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate;14-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tritritiophosphane;hydroxide?
Sodium;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoic acid;15-bromo-14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;tert-butyl N-(4-hydroxybutyl)carbamate;N,N-diethylethanamine;N'-[2-[6-(ethylideneamino)-2-pyridinyl]-2-oxoethyl]-N,N-dimethylmethanimidamide;methyl 2-(4-aminobutoxy)-5-bromo-4-methylbenzoate;methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-methylbenzoate;methyl 5-bromo-2-hydroxy-4-methylbenzoate;methyl 5-bromo-4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate;14-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tritritiophosphane;hydroxide has a molecular weight of 3636.93 g/mol, XLogP of 27.18, 50 rotatable bonds, 10 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for Sodium;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoic acid;15-bromo-14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;tert-butyl N-(4-hydroxybutyl)carbamate;N,N-diethylethanamine;N'-[2-[6-(ethylideneamino)-2-pyridinyl]-2-oxoethyl]-N,N-dimethylmethanimidamide;methyl 2-(4-aminobutoxy)-5-bromo-4-methylbenzoate;methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-methylbenzoate;methyl 5-bromo-2-hydroxy-4-methylbenzoate;methyl 5-bromo-4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate;14-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tritritiophosphane;hydroxide is sourced from PubChem (CID 158435827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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- PubChem CID 158435827 — identifiers, structure, computed properties (public domain)
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