lithium;3-aminopropan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoic acid;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;5-bromo-2-hydroxybenzoic acid;14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoate;bis(methyl 5-bromo-2-hydroxybenzoate);phosphoryl trichloride;hydroxide;hydrate

C103H115Br6Cl3LiN26O23P — CID 158426574

About lithium;3-aminopropan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoic acid;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;5-bromo-2-hydroxybenzoic acid;14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoate;bis(methyl 5-bromo-2-hydroxybenzoate);phosphoryl trichloride;hydroxide;hydrate

lithium;3-aminopropan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoic acid;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;5-bromo-2-hydroxybenzoic acid;14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoate;bis(methyl 5-bromo-2-hydroxybenzoate);phosphoryl trichloride;hydroxide;hydrate (PubChem CID 158426574) has the molecular formula C103H115Br6Cl3LiN26O23P and a molecular weight of 2708.91 g/mol. Its IUPAC name is lithium;3-aminopropan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoic acid;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;5-bromo-2-hydroxybenzoic acid;14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoate;bis(methyl 5-bromo-2-hydroxybenzoate);phosphoryl trichloride;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;3-aminopropan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoic acid;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;5-bromo-2-hydroxybenzoic acid;14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoate;bis(methyl 5-bromo-2-hydroxybenzoate);phosphoryl trichloride;hydroxide;hydrate
• PubChem CID: 158426574
• Molecular Formula: C103H115Br6Cl3LiN26O23P
• Molecular Weight: 2708.91 g/mol
• Exact Mass: 2700.27
• IUPAC Name: lithium;3-aminopropan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoic acid;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;5-bromo-2-hydroxybenzoic acid;14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoate;bis(methyl 5-bromo-2-hydroxybenzoate);phosphoryl trichloride;hydroxide;hydrate
• SMILES: CN(C)C=Nc1cccc(C(=O)C/N=C/N(C)C)n1.COC(=O)c1cc(Br)ccc1O.COC(=O)c1cc(Br)ccc1O.COC(=O)c1cc(Br)ccc1OCCCCn1cnnc1-c1cccc(N)n1.NCCCO.Nc1cccc(-c2nncn2CCCCOc2ccc(Br)cc2C(=O)O)n1.Nc1cccc(-c2nncn2CCCO)n1.O.O=C(O)c1cc(Br)ccc1O.O=C1Nc2cccc(n2)-c2nncn2CCCOc2ccc(Br)cc21.O=P(Cl)(Cl)Cl.[Li+].[OH-]
• InChI: InChI=1S/C19H20BrN5O3.C18H18BrN5O3.C17H14BrN5O2.C13H19N5O.C10H13N5O.2C8H7BrO3.C7H5BrO3.C3H9NO.Cl3OP.Li.2H2O/c1-27-19(26)14-11-13(20)7-8-16(14)28-10-3-2-9-25-12-22-24-18(25)15-5-4-6-17(21)23-15;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;18-11-5-6-14-12(9-11)17(24)21-15-4-1-3-13(20-15)16-22-19-10-23(16)7-2-8-25-14;1-17(2)9-14-8-12(19)11-6-5-7-13(16-11)15-10-18(3)4;11-9-4-1-3-8(13-9)10-14-12-7-15(10)5-2-6-16;2*1-12-8(11)6-4-5(9)2-3-7(6)10;8-4-1-2-6(9)5(3-4)7(10)11;4-2-1-3-5;1-5(2,3)4;;;/h4-8,11-12H,2-3,9-10H2,1H3,(H2,21,23);3-7,10-11H,1-2,8-9H2,(H2,20,22)(H,25,26);1,3-6,9-10H,2,7-8H2,(H,20,21,24);5-7,9-10H,8H2,1-4H3;1,3-4,7,16H,2,5-6H2,(H2,11,13);2*2-4,10H,1H3;1-3,9H,(H,10,11);5H,1-4H2;;;2*1H2/q;;;;;;;;;;+1;;/p-1/b;;;14-9+,15-10?
• InChIKey: JYCJIBWKUXEOBM-QJGCFRFASA-M
• XLogP: 14.97
• TPSA: 729.65 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 43
• Rotatable Bonds: 31
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2708.91
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;3-aminopropan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoic acid;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;5-bromo-2-hydroxybenzoic acid;14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoate;bis(methyl 5-bromo-2-hydroxybenzoate);phosphoryl trichloride;hydroxide;hydrate?

The IUPAC name of lithium;3-aminopropan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoic acid;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;5-bromo-2-hydroxybenzoic acid;14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoate;bis(methyl 5-bromo-2-hydroxybenzoate);phosphoryl trichloride;hydroxide;hydrate (CID 158426574) is lithium;3-aminopropan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoic acid;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;5-bromo-2-hydroxybenzoic acid;14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoate;bis(methyl 5-bromo-2-hydroxybenzoate);phosphoryl trichloride;hydroxide;hydrate.

What is the SMILES notation for lithium;3-aminopropan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoic acid;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;5-bromo-2-hydroxybenzoic acid;14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoate;bis(methyl 5-bromo-2-hydroxybenzoate);phosphoryl trichloride;hydroxide;hydrate?

The canonical SMILES for lithium;3-aminopropan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoic acid;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;5-bromo-2-hydroxybenzoic acid;14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoate;bis(methyl 5-bromo-2-hydroxybenzoate);phosphoryl trichloride;hydroxide;hydrate is CN(C)C=Nc1cccc(C(=O)C/N=C/N(C)C)n1.COC(=O)c1cc(Br)ccc1O.COC(=O)c1cc(Br)ccc1O.COC(=O)c1cc(Br)ccc1OCCCCn1cnnc1-c1cccc(N)n1.NCCCO.Nc1cccc(-c2nncn2CCCCOc2ccc(Br)cc2C(=O)O)n1.Nc1cccc(-c2nncn2CCCO)n1.O.O=C(O)c1cc(Br)ccc1O.O=C1Nc2cccc(n2)-c2nncn2CCCOc2ccc(Br)cc21.O=P(Cl)(Cl)Cl.[Li+].[OH-].

What is the InChIKey of lithium;3-aminopropan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoic acid;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;5-bromo-2-hydroxybenzoic acid;14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoate;bis(methyl 5-bromo-2-hydroxybenzoate);phosphoryl trichloride;hydroxide;hydrate?

The InChIKey is JYCJIBWKUXEOBM-QJGCFRFASA-M. The full InChI is InChI=1S/C19H20BrN5O3.C18H18BrN5O3.C17H14BrN5O2.C13H19N5O.C10H13N5O.2C8H7BrO3.C7H5BrO3.C3H9NO.Cl3OP.Li.2H2O/c1-27-19(26)14-11-13(20)7-8-16(14)28-10-3-2-9-25-12-22-24-18(25)15-5-4-6-17(21)23-15;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;18-11-5-6-14-12(9-11)17(24)21-15-4-1-3-13(20-15)16-22-19-10-23(16)7-2-8-25-14;1-17(2)9-14-8-12(19)11-6-5-7-13(16-11)15-10-18(3)4;11-9-4-1-3-8(13-9)10-14-12-7-15(10)5-2-6-16;2*1-12-8(11)6-4-5(9)2-3-7(6)10;8-4-1-2-6(9)5(3-4)7(10)11;4-2-1-3-5;1-5(2,3)4;;;/h4-8,11-12H,2-3,9-10H2,1H3,(H2,21,23);3-7,10-11H,1-2,8-9H2,(H2,20,22)(H,25,26);1,3-6,9-10H,2,7-8H2,(H,20,21,24);5-7,9-10H,8H2,1-4H3;1,3-4,7,16H,2,5-6H2,(H2,11,13);2*2-4,10H,1H3;1-3,9H,(H,10,11);5H,1-4H2;;;2*1H2/q;;;;;;;;;;+1;;/p-1/b;;;14-9+,15-10?;;;;;;;;;.

What are the key properties of lithium;3-aminopropan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoic acid;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;5-bromo-2-hydroxybenzoic acid;14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoate;bis(methyl 5-bromo-2-hydroxybenzoate);phosphoryl trichloride;hydroxide;hydrate?

lithium;3-aminopropan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoic acid;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;5-bromo-2-hydroxybenzoic acid;14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoate;bis(methyl 5-bromo-2-hydroxybenzoate);phosphoryl trichloride;hydroxide;hydrate has a molecular weight of 2708.91 g/mol, XLogP of 14.97, 31 rotatable bonds, 12 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;3-aminopropan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoic acid;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;5-bromo-2-hydroxybenzoic acid;14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromobenzoate;bis(methyl 5-bromo-2-hydroxybenzoate);phosphoryl trichloride;hydroxide;hydrate is sourced from PubChem (CID 158426574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).