sodium;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoic acid;15-bromo-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'-[2-[6-(ethylideneamino)-2-pyridinyl]-2-oxoethyl]-N,N-dimethylmethanimidamide;methyl 2-(4-aminobutoxy)-5-bromobenzoate;methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]benzoate;methyl 5-bromo-2-hydroxybenzoate;methyl 5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate;hydroxide

C114H137Br6N22NaO25 — CID 157208720

About sodium;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoic acid;15-bromo-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'-[2-[6-(ethylideneamino)-2-pyridinyl]-2-oxoethyl]-N,N-dimethylmethanimidamide;methyl 2-(4-aminobutoxy)-5-bromobenzoate;methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]benzoate;methyl 5-bromo-2-hydroxybenzoate;methyl 5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate;hydroxide

sodium;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoic acid;15-bromo-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'-[2-[6-(ethylideneamino)-2-pyridinyl]-2-oxoethyl]-N,N-dimethylmethanimidamide;methyl 2-(4-aminobutoxy)-5-bromobenzoate;methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]benzoate;methyl 5-bromo-2-hydroxybenzoate;methyl 5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate;hydroxide (PubChem CID 157208720) has the molecular formula C114H137Br6N22NaO25 and a molecular weight of 2717.89 g/mol. Its IUPAC name is sodium;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoic acid;15-bromo-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'-[2-[6-(ethylideneamino)-2-pyridinyl]-2-oxoethyl]-N,N-dimethylmethanimidamide;methyl 2-(4-aminobutoxy)-5-bromobenzoate;methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]benzoate;methyl 5-bromo-2-hydroxybenzoate;methyl 5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate;hydroxide.

Molecular Properties

• Compound Name: sodium;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoic acid;15-bromo-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'-[2-[6-(ethylideneamino)-2-pyridinyl]-2-oxoethyl]-N,N-dimethylmethanimidamide;methyl 2-(4-aminobutoxy)-5-bromobenzoate;methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]benzoate;methyl 5-bromo-2-hydroxybenzoate;methyl 5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate;hydroxide
• PubChem CID: 157208720
• Molecular Formula: C114H137Br6N22NaO25
• Molecular Weight: 2717.89 g/mol
• Exact Mass: 2710.51
• IUPAC Name: sodium;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoic acid;15-bromo-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'-[2-[6-(ethylideneamino)-2-pyridinyl]-2-oxoethyl]-N,N-dimethylmethanimidamide;methyl 2-(4-aminobutoxy)-5-bromobenzoate;methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]benzoate;methyl 5-bromo-2-hydroxybenzoate;methyl 5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate;hydroxide
• SMILES: CC(C)(C)OC(=O)NCCCCO.CC=Nc1cccc(C(=O)C/N=C/N(C)C)n1.COC(=O)c1cc(Br)ccc1O.COC(=O)c1cc(Br)ccc1OCCCCN.COC(=O)c1cc(Br)ccc1OCCCCNC(=O)OC(C)(C)C.COC(=O)c1cc(Br)ccc1OCCCCn1cnnc1-c1cccc(NC=O)n1.Nc1cccc(-c2nncn2CCCCOc2ccc(Br)cc2C(=O)O)n1.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(Br)cc21.[Na+].[OH-]
• InChI: InChI=1S/C20H20BrN5O4.C18H18BrN5O3.C18H16BrN5O2.C17H24BrNO5.C12H16BrNO3.C12H16N4O.C9H19NO3.C8H7BrO3.Na.H2O/c1-29-20(28)15-11-14(21)7-8-17(15)30-10-3-2-9-26-12-23-25-19(26)16-5-4-6-18(24-16)22-13-27;19-12-6-7-15(13(10-12)18(25)26)27-9-2-1-8-24-11-21-23-17(24)14-4-3-5-16(20)22-14;19-12-6-7-15-13(10-12)18(25)22-16-5-3-4-14(21-16)17-23-20-11-24(17)8-1-2-9-26-15;1-17(2,3)24-16(21)19-9-5-6-10-23-14-8-7-12(18)11-13(14)15(20)22-4;1-16-12(15)10-8-9(13)4-5-11(10)17-7-3-2-6-14;1-4-14-12-7-5-6-10(15-12)11(17)8-13-9-16(2)3;1-9(2,3)13-8(12)10-6-4-5-7-11;1-12-8(11)6-4-5(9)2-3-7(6)10;;/h4-8,11-13H,2-3,9-10H2,1H3,(H,22,24,27);3-7,10-11H,1-2,8-9H2,(H2,20,22)(H,25,26);3-7,10-11H,1-2,8-9H2,(H,21,22,25);7-8,11H,5-6,9-10H2,1-4H3,(H,19,21);4-5,8H,2-3,6-7,14H2,1H3;4-7,9H,8H2,1-3H3;11H,4-7H2,1-3H3,(H,10,12);2-4,10H,1H3;;1H2/q;;;;;;;;+1;/p-1/b;;;;;13-9+,14-4?
• InChIKey: ARQMOEQKFMMNGH-INMODKRRSA-M
• XLogP: 17.99
• TPSA: 634.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 41
• Rotatable Bonds: 41
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2717.89
LogP ≤ 5	17.99
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	41

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-bromobenzoic acid;15-bromo-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'-[2-[6-(ethylideneamino)-2-pyridinyl]-2-oxoethyl]-N,N-dimethylmethanimidamide;methyl 2-(4-aminobutoxy)-5-bromobenzoate;methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]benzoate;methyl 5-bromo-2-hydroxybenzoate;methyl 5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate;hydroxide?

The IUPAC name of sodium;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoic acid;15-bromo-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'-[2-[6-(ethylideneamino)-2-pyridinyl]-2-oxoethyl]-N,N-dimethylmethanimidamide;methyl 2-(4-aminobutoxy)-5-bromobenzoate;methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]benzoate;methyl 5-bromo-2-hydroxybenzoate;methyl 5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate;hydroxide (CID 157208720) is sodium;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoic acid;15-bromo-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'-[2-[6-(ethylideneamino)-2-pyridinyl]-2-oxoethyl]-N,N-dimethylmethanimidamide;methyl 2-(4-aminobutoxy)-5-bromobenzoate;methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]benzoate;methyl 5-bromo-2-hydroxybenzoate;methyl 5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate;hydroxide.

What is the SMILES notation for sodium;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoic acid;15-bromo-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'-[2-[6-(ethylideneamino)-2-pyridinyl]-2-oxoethyl]-N,N-dimethylmethanimidamide;methyl 2-(4-aminobutoxy)-5-bromobenzoate;methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]benzoate;methyl 5-bromo-2-hydroxybenzoate;methyl 5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate;hydroxide?

The canonical SMILES for sodium;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoic acid;15-bromo-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'-[2-[6-(ethylideneamino)-2-pyridinyl]-2-oxoethyl]-N,N-dimethylmethanimidamide;methyl 2-(4-aminobutoxy)-5-bromobenzoate;methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]benzoate;methyl 5-bromo-2-hydroxybenzoate;methyl 5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate;hydroxide is CC(C)(C)OC(=O)NCCCCO.CC=Nc1cccc(C(=O)C/N=C/N(C)C)n1.COC(=O)c1cc(Br)ccc1O.COC(=O)c1cc(Br)ccc1OCCCCN.COC(=O)c1cc(Br)ccc1OCCCCNC(=O)OC(C)(C)C.COC(=O)c1cc(Br)ccc1OCCCCn1cnnc1-c1cccc(NC=O)n1.Nc1cccc(-c2nncn2CCCCOc2ccc(Br)cc2C(=O)O)n1.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(Br)cc21.[Na+].[OH-].

What is the InChIKey of sodium;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoic acid;15-bromo-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'-[2-[6-(ethylideneamino)-2-pyridinyl]-2-oxoethyl]-N,N-dimethylmethanimidamide;methyl 2-(4-aminobutoxy)-5-bromobenzoate;methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]benzoate;methyl 5-bromo-2-hydroxybenzoate;methyl 5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate;hydroxide?

The InChIKey is ARQMOEQKFMMNGH-INMODKRRSA-M. The full InChI is InChI=1S/C20H20BrN5O4.C18H18BrN5O3.C18H16BrN5O2.C17H24BrNO5.C12H16BrNO3.C12H16N4O.C9H19NO3.C8H7BrO3.Na.H2O/c1-29-20(28)15-11-14(21)7-8-17(15)30-10-3-2-9-26-12-23-25-19(26)16-5-4-6-18(24-16)22-13-27;19-12-6-7-15(13(10-12)18(25)26)27-9-2-1-8-24-11-21-23-17(24)14-4-3-5-16(20)22-14;19-12-6-7-15-13(10-12)18(25)22-16-5-3-4-14(21-16)17-23-20-11-24(17)8-1-2-9-26-15;1-17(2,3)24-16(21)19-9-5-6-10-23-14-8-7-12(18)11-13(14)15(20)22-4;1-16-12(15)10-8-9(13)4-5-11(10)17-7-3-2-6-14;1-4-14-12-7-5-6-10(15-12)11(17)8-13-9-16(2)3;1-9(2,3)13-8(12)10-6-4-5-7-11;1-12-8(11)6-4-5(9)2-3-7(6)10;;/h4-8,11-13H,2-3,9-10H2,1H3,(H,22,24,27);3-7,10-11H,1-2,8-9H2,(H2,20,22)(H,25,26);3-7,10-11H,1-2,8-9H2,(H,21,22,25);7-8,11H,5-6,9-10H2,1-4H3,(H,19,21);4-5,8H,2-3,6-7,14H2,1H3;4-7,9H,8H2,1-3H3;11H,4-7H2,1-3H3,(H,10,12);2-4,10H,1H3;;1H2/q;;;;;;;;+1;/p-1/b;;;;;13-9+,14-4?;;;;.

What are the key properties of sodium;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoic acid;15-bromo-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'-[2-[6-(ethylideneamino)-2-pyridinyl]-2-oxoethyl]-N,N-dimethylmethanimidamide;methyl 2-(4-aminobutoxy)-5-bromobenzoate;methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]benzoate;methyl 5-bromo-2-hydroxybenzoate;methyl 5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate;hydroxide?

sodium;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoic acid;15-bromo-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'-[2-[6-(ethylideneamino)-2-pyridinyl]-2-oxoethyl]-N,N-dimethylmethanimidamide;methyl 2-(4-aminobutoxy)-5-bromobenzoate;methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]benzoate;methyl 5-bromo-2-hydroxybenzoate;methyl 5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate;hydroxide has a molecular weight of 2717.89 g/mol, XLogP of 17.99, 41 rotatable bonds, 9 hydrogen bond donors, and 41 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-bromobenzoic acid;15-bromo-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'-[2-[6-(ethylideneamino)-2-pyridinyl]-2-oxoethyl]-N,N-dimethylmethanimidamide;methyl 2-(4-aminobutoxy)-5-bromobenzoate;methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]benzoate;methyl 5-bromo-2-hydroxybenzoate;methyl 5-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate;hydroxide is sourced from PubChem (CID 157208720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).