lithium;(2R,4S)-4-amino-2-methylpentan-1-ol;(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentan-1-ol;2-[(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentoxy]-5-iodobenzoic acid;tert-butyl (3S,5R)-6-hydroxy-3,5-dimethylhexanoate;6-O-tert-butyl 1-O-methyl (2R,4S)-2,4-dimethylhexanedioate;1-O-tert-butyl 6-O-methyl (3S)-3-methylhexanedioate;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;methyl 2-[(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;phosphoryl trichloride;hydroxide;hydrate;hydrochloride

C118H180Cl4I3LiN21O26P — CID 159587097

About lithium;(2R,4S)-4-amino-2-methylpentan-1-ol;(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentan-1-ol;2-[(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentoxy]-5-iodobenzoic acid;tert-butyl (3S,5R)-6-hydroxy-3,5-dimethylhexanoate;6-O-tert-butyl 1-O-methyl (2R,4S)-2,4-dimethylhexanedioate;1-O-tert-butyl 6-O-methyl (3S)-3-methylhexanedioate;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;methyl 2-[(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;phosphoryl trichloride;hydroxide;hydrate;hydrochloride

lithium;(2R,4S)-4-amino-2-methylpentan-1-ol;(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentan-1-ol;2-[(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentoxy]-5-iodobenzoic acid;tert-butyl (3S,5R)-6-hydroxy-3,5-dimethylhexanoate;6-O-tert-butyl 1-O-methyl (2R,4S)-2,4-dimethylhexanedioate;1-O-tert-butyl 6-O-methyl (3S)-3-methylhexanedioate;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;methyl 2-[(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;phosphoryl trichloride;hydroxide;hydrate;hydrochloride (PubChem CID 159587097) has the molecular formula C118H180Cl4I3LiN21O26P and a molecular weight of 2869.30 g/mol. Its IUPAC name is lithium;(2R,4S)-4-amino-2-methylpentan-1-ol;(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentan-1-ol;2-[(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentoxy]-5-iodobenzoic acid;tert-butyl (3S,5R)-6-hydroxy-3,5-dimethylhexanoate;6-O-tert-butyl 1-O-methyl (2R,4S)-2,4-dimethylhexanedioate;1-O-tert-butyl 6-O-methyl (3S)-3-methylhexanedioate;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;methyl 2-[(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;phosphoryl trichloride;hydroxide;hydrate;hydrochloride.

Molecular Properties

• Compound Name: lithium;(2R,4S)-4-amino-2-methylpentan-1-ol;(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentan-1-ol;2-[(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentoxy]-5-iodobenzoic acid;tert-butyl (3S,5R)-6-hydroxy-3,5-dimethylhexanoate;6-O-tert-butyl 1-O-methyl (2R,4S)-2,4-dimethylhexanedioate;1-O-tert-butyl 6-O-methyl (3S)-3-methylhexanedioate;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;methyl 2-[(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;phosphoryl trichloride;hydroxide;hydrate;hydrochloride
• PubChem CID: 159587097
• Molecular Formula: C118H180Cl4I3LiN21O26P
• Molecular Weight: 2869.30 g/mol
• Exact Mass: 2865.92
• IUPAC Name: lithium;(2R,4S)-4-amino-2-methylpentan-1-ol;(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentan-1-ol;2-[(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentoxy]-5-iodobenzoic acid;tert-butyl (3S,5R)-6-hydroxy-3,5-dimethylhexanoate;6-O-tert-butyl 1-O-methyl (2R,4S)-2,4-dimethylhexanedioate;1-O-tert-butyl 6-O-methyl (3S)-3-methylhexanedioate;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;methyl 2-[(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;phosphoryl trichloride;hydroxide;hydrate;hydrochloride
• SMILES: CN(C)C=Nc1cccc(C(=O)C/N=C/N(C)C)n1.COC(=O)CC[C@H](C)CC(=O)OC(C)(C)C.COC(=O)[C@H](C)C[C@H](C)CC(=O)OC(C)(C)C.COC(=O)c1cc(I)ccc1O.COC(=O)c1cc(I)ccc1OC[C@H](C)C[C@H](C)n1cnnc1-c1cccc(N)n1.C[C@@H](CO)C[C@H](C)N.C[C@@H](CO)C[C@H](C)n1cnnc1-c1cccc(N)n1.C[C@@H](COc1ccc(I)cc1C(=O)O)C[C@H](C)n1cnnc1-c1cccc(N)n1.C[C@H](CC(=O)OC(C)(C)C)C[C@@H](C)CO.Cl.O.O=P(Cl)(Cl)Cl.[Li+].[OH-]
• InChI: InChI=1S/C21H24IN5O3.C20H22IN5O3.2C13H19N5O.C13H24O4.C12H22O4.C12H24O3.C8H7IO3.C6H15NO.Cl3OP.ClH.Li.2H2O/c1-13(11-30-18-8-7-15(22)10-16(18)21(28)29-3)9-14(2)27-12-24-26-20(27)17-5-4-6-19(23)25-17;1-12(10-29-17-7-6-14(21)9-15(17)20(27)28)8-13(2)26-11-23-25-19(26)16-4-3-5-18(22)24-16;1-9(7-19)6-10(2)18-8-15-17-13(18)11-4-3-5-12(14)16-11;1-17(2)9-14-8-12(19)11-6-5-7-13(16-11)15-10-18(3)4;1-9(7-10(2)12(15)16-6)8-11(14)17-13(3,4)5;1-9(6-7-10(13)15-5)8-11(14)16-12(2,3)4;1-9(6-10(2)8-13)7-11(14)15-12(3,4)5;1-12-8(11)6-4-5(9)2-3-7(6)10;1-5(4-8)3-6(2)7;1-5(2,3)4;;;;/h4-8,10,12-14H,9,11H2,1-3H3,(H2,23,25);3-7,9,11-13H,8,10H2,1-2H3,(H2,22,24)(H,27,28);3-5,8-10,19H,6-7H2,1-2H3,(H2,14,16);5-7,9-10H,8H2,1-4H3;9-10H,7-8H2,1-6H3;9H,6-8H2,1-5H3;9-10,13H,6-8H2,1-5H3;2-4,10H,1H3;5-6,8H,3-4,7H2,1-2H3;;1H;;2*1H2/q;;;;;;;;;;;+1;;/p-1/b;;;14-9+,15-10?;;;;;;;;;;/t13-,14+;12-,13+;9-,10+;;9-,10+;9-;9-,10+;;5-,6+;;;;;/m111.000.1...../s1
• InChIKey: YGUZDJBRQNBAFE-BQUMQOMRSA-M
• XLogP: 19.05
• TPSA: 695.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 43
• Rotatable Bonds: 46
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2869.30
LogP ≤ 5	19.05
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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;(2R,4S)-4-amino-2-methylpentan-1-ol;(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentan-1-ol;2-[(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentoxy]-5-iodobenzoic acid;tert-butyl (3S,5R)-6-hydroxy-3,5-dimethylhexanoate;6-O-tert-butyl 1-O-methyl (2R,4S)-2,4-dimethylhexanedioate;1-O-tert-butyl 6-O-methyl (3S)-3-methylhexanedioate;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;methyl 2-[(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;phosphoryl trichloride;hydroxide;hydrate;hydrochloride?

The IUPAC name of lithium;(2R,4S)-4-amino-2-methylpentan-1-ol;(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentan-1-ol;2-[(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentoxy]-5-iodobenzoic acid;tert-butyl (3S,5R)-6-hydroxy-3,5-dimethylhexanoate;6-O-tert-butyl 1-O-methyl (2R,4S)-2,4-dimethylhexanedioate;1-O-tert-butyl 6-O-methyl (3S)-3-methylhexanedioate;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;methyl 2-[(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;phosphoryl trichloride;hydroxide;hydrate;hydrochloride (CID 159587097) is lithium;(2R,4S)-4-amino-2-methylpentan-1-ol;(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentan-1-ol;2-[(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentoxy]-5-iodobenzoic acid;tert-butyl (3S,5R)-6-hydroxy-3,5-dimethylhexanoate;6-O-tert-butyl 1-O-methyl (2R,4S)-2,4-dimethylhexanedioate;1-O-tert-butyl 6-O-methyl (3S)-3-methylhexanedioate;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;methyl 2-[(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;phosphoryl trichloride;hydroxide;hydrate;hydrochloride.

What is the SMILES notation for lithium;(2R,4S)-4-amino-2-methylpentan-1-ol;(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentan-1-ol;2-[(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentoxy]-5-iodobenzoic acid;tert-butyl (3S,5R)-6-hydroxy-3,5-dimethylhexanoate;6-O-tert-butyl 1-O-methyl (2R,4S)-2,4-dimethylhexanedioate;1-O-tert-butyl 6-O-methyl (3S)-3-methylhexanedioate;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;methyl 2-[(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;phosphoryl trichloride;hydroxide;hydrate;hydrochloride?

The canonical SMILES for lithium;(2R,4S)-4-amino-2-methylpentan-1-ol;(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentan-1-ol;2-[(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentoxy]-5-iodobenzoic acid;tert-butyl (3S,5R)-6-hydroxy-3,5-dimethylhexanoate;6-O-tert-butyl 1-O-methyl (2R,4S)-2,4-dimethylhexanedioate;1-O-tert-butyl 6-O-methyl (3S)-3-methylhexanedioate;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;methyl 2-[(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;phosphoryl trichloride;hydroxide;hydrate;hydrochloride is CN(C)C=Nc1cccc(C(=O)C/N=C/N(C)C)n1.COC(=O)CC[C@H](C)CC(=O)OC(C)(C)C.COC(=O)[C@H](C)C[C@H](C)CC(=O)OC(C)(C)C.COC(=O)c1cc(I)ccc1O.COC(=O)c1cc(I)ccc1OC[C@H](C)C[C@H](C)n1cnnc1-c1cccc(N)n1.C[C@@H](CO)C[C@H](C)N.C[C@@H](CO)C[C@H](C)n1cnnc1-c1cccc(N)n1.C[C@@H](COc1ccc(I)cc1C(=O)O)C[C@H](C)n1cnnc1-c1cccc(N)n1.C[C@H](CC(=O)OC(C)(C)C)C[C@@H](C)CO.Cl.O.O=P(Cl)(Cl)Cl.[Li+].[OH-].

What is the InChIKey of lithium;(2R,4S)-4-amino-2-methylpentan-1-ol;(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentan-1-ol;2-[(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentoxy]-5-iodobenzoic acid;tert-butyl (3S,5R)-6-hydroxy-3,5-dimethylhexanoate;6-O-tert-butyl 1-O-methyl (2R,4S)-2,4-dimethylhexanedioate;1-O-tert-butyl 6-O-methyl (3S)-3-methylhexanedioate;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;methyl 2-[(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;phosphoryl trichloride;hydroxide;hydrate;hydrochloride?

The InChIKey is YGUZDJBRQNBAFE-BQUMQOMRSA-M. The full InChI is InChI=1S/C21H24IN5O3.C20H22IN5O3.2C13H19N5O.C13H24O4.C12H22O4.C12H24O3.C8H7IO3.C6H15NO.Cl3OP.ClH.Li.2H2O/c1-13(11-30-18-8-7-15(22)10-16(18)21(28)29-3)9-14(2)27-12-24-26-20(27)17-5-4-6-19(23)25-17;1-12(10-29-17-7-6-14(21)9-15(17)20(27)28)8-13(2)26-11-23-25-19(26)16-4-3-5-18(22)24-16;1-9(7-19)6-10(2)18-8-15-17-13(18)11-4-3-5-12(14)16-11;1-17(2)9-14-8-12(19)11-6-5-7-13(16-11)15-10-18(3)4;1-9(7-10(2)12(15)16-6)8-11(14)17-13(3,4)5;1-9(6-7-10(13)15-5)8-11(14)16-12(2,3)4;1-9(6-10(2)8-13)7-11(14)15-12(3,4)5;1-12-8(11)6-4-5(9)2-3-7(6)10;1-5(4-8)3-6(2)7;1-5(2,3)4;;;;/h4-8,10,12-14H,9,11H2,1-3H3,(H2,23,25);3-7,9,11-13H,8,10H2,1-2H3,(H2,22,24)(H,27,28);3-5,8-10,19H,6-7H2,1-2H3,(H2,14,16);5-7,9-10H,8H2,1-4H3;9-10H,7-8H2,1-6H3;9H,6-8H2,1-5H3;9-10,13H,6-8H2,1-5H3;2-4,10H,1H3;5-6,8H,3-4,7H2,1-2H3;;1H;;2*1H2/q;;;;;;;;;;;+1;;/p-1/b;;;14-9+,15-10?;;;;;;;;;;/t13-,14+;12-,13+;9-,10+;;9-,10+;9-;9-,10+;;5-,6+;;;;;/m111.000.1...../s1.

What are the key properties of lithium;(2R,4S)-4-amino-2-methylpentan-1-ol;(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentan-1-ol;2-[(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentoxy]-5-iodobenzoic acid;tert-butyl (3S,5R)-6-hydroxy-3,5-dimethylhexanoate;6-O-tert-butyl 1-O-methyl (2R,4S)-2,4-dimethylhexanedioate;1-O-tert-butyl 6-O-methyl (3S)-3-methylhexanedioate;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;methyl 2-[(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;phosphoryl trichloride;hydroxide;hydrate;hydrochloride?

lithium;(2R,4S)-4-amino-2-methylpentan-1-ol;(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentan-1-ol;2-[(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentoxy]-5-iodobenzoic acid;tert-butyl (3S,5R)-6-hydroxy-3,5-dimethylhexanoate;6-O-tert-butyl 1-O-methyl (2R,4S)-2,4-dimethylhexanedioate;1-O-tert-butyl 6-O-methyl (3S)-3-methylhexanedioate;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;methyl 2-[(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;phosphoryl trichloride;hydroxide;hydrate;hydrochloride has a molecular weight of 2869.30 g/mol, XLogP of 19.05, 46 rotatable bonds, 9 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(2R,4S)-4-amino-2-methylpentan-1-ol;(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentan-1-ol;2-[(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentoxy]-5-iodobenzoic acid;tert-butyl (3S,5R)-6-hydroxy-3,5-dimethylhexanoate;6-O-tert-butyl 1-O-methyl (2R,4S)-2,4-dimethylhexanedioate;1-O-tert-butyl 6-O-methyl (3S)-3-methylhexanedioate;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;methyl 2-[(2R,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]-2-methylpentoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;phosphoryl trichloride;hydroxide;hydrate;hydrochloride is sourced from PubChem (CID 159587097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).