lithium;2-aminoethanol;2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethanol;2-[2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethoxy]-5-iodobenzoic acid;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;13-iodo-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one;methyl 2-[2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;(6-methyl-3-pyridinyl)boronic acid;13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one;phosphoryl trichloride;hydroxide;hydrate

C109H115BCl3I4LiN33O21P — CID 158511275

About lithium;2-aminoethanol;2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethanol;2-[2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethoxy]-5-iodobenzoic acid;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;13-iodo-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one;methyl 2-[2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;(6-methyl-3-pyridinyl)boronic acid;13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one;phosphoryl trichloride;hydroxide;hydrate

lithium;2-aminoethanol;2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethanol;2-[2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethoxy]-5-iodobenzoic acid;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;13-iodo-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one;methyl 2-[2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;(6-methyl-3-pyridinyl)boronic acid;13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one;phosphoryl trichloride;hydroxide;hydrate (PubChem CID 158511275) has the molecular formula C109H115BCl3I4LiN33O21P and a molecular weight of 2886.03 g/mol. Its IUPAC name is lithium;2-aminoethanol;2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethanol;2-[2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethoxy]-5-iodobenzoic acid;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;13-iodo-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one;methyl 2-[2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;(6-methyl-3-pyridinyl)boronic acid;13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one;phosphoryl trichloride;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;2-aminoethanol;2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethanol;2-[2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethoxy]-5-iodobenzoic acid;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;13-iodo-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one;methyl 2-[2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;(6-methyl-3-pyridinyl)boronic acid;13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one;phosphoryl trichloride;hydroxide;hydrate
• PubChem CID: 158511275
• Molecular Formula: C109H115BCl3I4LiN33O21P
• Molecular Weight: 2886.03 g/mol
• Exact Mass: 2883.42
• IUPAC Name: lithium;2-aminoethanol;2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethanol;2-[2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethoxy]-5-iodobenzoic acid;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;13-iodo-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one;methyl 2-[2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;(6-methyl-3-pyridinyl)boronic acid;13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one;phosphoryl trichloride;hydroxide;hydrate
• SMILES: CN(C)C=Nc1cccc(C(=O)C/N=C/N(C)C)n1.COC(=O)c1cc(I)ccc1O.COC(=O)c1cc(I)ccc1OCCn1cnnc1-c1cccc(N)n1.Cc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCO3)cn1.Cc1ccc(B(O)O)cn1.NCCO.Nc1cccc(-c2nncn2CCO)n1.Nc1cccc(-c2nncn2CCOc2ccc(I)cc2C(=O)O)n1.O.O=C1Nc2cccc(n2)-c2nncn2CCOc2ccc(I)cc21.O=P(Cl)(Cl)Cl.[Li+].[OH-]
• InChI: InChI=1S/C22H18N6O2.C17H16IN5O3.C16H14IN5O3.C16H12IN5O2.C13H19N5O.C9H11N5O.C8H7IO3.C6H8BNO2.C2H7NO.Cl3OP.Li.2H2O/c1-14-5-6-16(12-23-14)15-7-8-19-17(11-15)22(29)26-20-4-2-3-18(25-20)21-27-24-13-28(21)9-10-30-19;1-25-17(24)12-9-11(18)5-6-14(12)26-8-7-23-10-20-22-16(23)13-3-2-4-15(19)21-13;17-10-4-5-13(11(8-10)16(23)24)25-7-6-22-9-19-21-15(22)12-2-1-3-14(18)20-12;17-10-4-5-13-11(8-10)16(23)20-14-3-1-2-12(19-14)15-21-18-9-22(15)6-7-24-13;1-17(2)9-14-8-12(19)11-6-5-7-13(16-11)15-10-18(3)4;10-8-3-1-2-7(12-8)9-13-11-6-14(9)4-5-15;1-12-8(11)6-4-5(9)2-3-7(6)10;1-5-2-3-6(4-8-5)7(9)10;3-1-2-4;1-5(2,3)4;;;/h2-8,11-13H,9-10H2,1H3,(H,25,26,29);2-6,9-10H,7-8H2,1H3,(H2,19,21);1-5,8-9H,6-7H2,(H2,18,20)(H,23,24);1-5,8-9H,6-7H2,(H,19,20,23);5-7,9-10H,8H2,1-4H3;1-3,6,15H,4-5H2,(H2,10,12);2-4,10H,1H3;2-4,9-10H,1H3;4H,1-3H2;;;2*1H2/q;;;;;;;;;;+1;;/p-1/b;;;;14-9+,15-10?
• InChIKey: LNBUMLQRVBOTDE-FPPSSXRSSA-M
• XLogP: 10.24
• TPSA: 773.76 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 48
• Rotatable Bonds: 25
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2886.03
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;2-aminoethanol;2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethanol;2-[2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethoxy]-5-iodobenzoic acid;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;13-iodo-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one;methyl 2-[2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;(6-methyl-3-pyridinyl)boronic acid;13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one;phosphoryl trichloride;hydroxide;hydrate?

The IUPAC name of lithium;2-aminoethanol;2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethanol;2-[2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethoxy]-5-iodobenzoic acid;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;13-iodo-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one;methyl 2-[2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;(6-methyl-3-pyridinyl)boronic acid;13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one;phosphoryl trichloride;hydroxide;hydrate (CID 158511275) is lithium;2-aminoethanol;2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethanol;2-[2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethoxy]-5-iodobenzoic acid;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;13-iodo-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one;methyl 2-[2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;(6-methyl-3-pyridinyl)boronic acid;13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one;phosphoryl trichloride;hydroxide;hydrate.

What is the SMILES notation for lithium;2-aminoethanol;2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethanol;2-[2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethoxy]-5-iodobenzoic acid;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;13-iodo-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one;methyl 2-[2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;(6-methyl-3-pyridinyl)boronic acid;13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one;phosphoryl trichloride;hydroxide;hydrate?

The canonical SMILES for lithium;2-aminoethanol;2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethanol;2-[2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethoxy]-5-iodobenzoic acid;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;13-iodo-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one;methyl 2-[2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;(6-methyl-3-pyridinyl)boronic acid;13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one;phosphoryl trichloride;hydroxide;hydrate is CN(C)C=Nc1cccc(C(=O)C/N=C/N(C)C)n1.COC(=O)c1cc(I)ccc1O.COC(=O)c1cc(I)ccc1OCCn1cnnc1-c1cccc(N)n1.Cc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCO3)cn1.Cc1ccc(B(O)O)cn1.NCCO.Nc1cccc(-c2nncn2CCO)n1.Nc1cccc(-c2nncn2CCOc2ccc(I)cc2C(=O)O)n1.O.O=C1Nc2cccc(n2)-c2nncn2CCOc2ccc(I)cc21.O=P(Cl)(Cl)Cl.[Li+].[OH-].

What is the InChIKey of lithium;2-aminoethanol;2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethanol;2-[2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethoxy]-5-iodobenzoic acid;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;13-iodo-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one;methyl 2-[2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;(6-methyl-3-pyridinyl)boronic acid;13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one;phosphoryl trichloride;hydroxide;hydrate?

The InChIKey is LNBUMLQRVBOTDE-FPPSSXRSSA-M. The full InChI is InChI=1S/C22H18N6O2.C17H16IN5O3.C16H14IN5O3.C16H12IN5O2.C13H19N5O.C9H11N5O.C8H7IO3.C6H8BNO2.C2H7NO.Cl3OP.Li.2H2O/c1-14-5-6-16(12-23-14)15-7-8-19-17(11-15)22(29)26-20-4-2-3-18(25-20)21-27-24-13-28(21)9-10-30-19;1-25-17(24)12-9-11(18)5-6-14(12)26-8-7-23-10-20-22-16(23)13-3-2-4-15(19)21-13;17-10-4-5-13(11(8-10)16(23)24)25-7-6-22-9-19-21-15(22)12-2-1-3-14(18)20-12;17-10-4-5-13-11(8-10)16(23)20-14-3-1-2-12(19-14)15-21-18-9-22(15)6-7-24-13;1-17(2)9-14-8-12(19)11-6-5-7-13(16-11)15-10-18(3)4;10-8-3-1-2-7(12-8)9-13-11-6-14(9)4-5-15;1-12-8(11)6-4-5(9)2-3-7(6)10;1-5-2-3-6(4-8-5)7(9)10;3-1-2-4;1-5(2,3)4;;;/h2-8,11-13H,9-10H2,1H3,(H,25,26,29);2-6,9-10H,7-8H2,1H3,(H2,19,21);1-5,8-9H,6-7H2,(H2,18,20)(H,23,24);1-5,8-9H,6-7H2,(H,19,20,23);5-7,9-10H,8H2,1-4H3;1-3,6,15H,4-5H2,(H2,10,12);2-4,10H,1H3;2-4,9-10H,1H3;4H,1-3H2;;;2*1H2/q;;;;;;;;;;+1;;/p-1/b;;;;14-9+,15-10?;;;;;;;;.

What are the key properties of lithium;2-aminoethanol;2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethanol;2-[2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethoxy]-5-iodobenzoic acid;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;13-iodo-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one;methyl 2-[2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;(6-methyl-3-pyridinyl)boronic acid;13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one;phosphoryl trichloride;hydroxide;hydrate?

lithium;2-aminoethanol;2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethanol;2-[2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethoxy]-5-iodobenzoic acid;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;13-iodo-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one;methyl 2-[2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;(6-methyl-3-pyridinyl)boronic acid;13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one;phosphoryl trichloride;hydroxide;hydrate has a molecular weight of 2886.03 g/mol, XLogP of 10.24, 25 rotatable bonds, 12 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-aminoethanol;2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethanol;2-[2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethoxy]-5-iodobenzoic acid;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;13-iodo-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one;methyl 2-[2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]ethoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;(6-methyl-3-pyridinyl)boronic acid;13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one;phosphoryl trichloride;hydroxide;hydrate is sourced from PubChem (CID 158511275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).