lithium;sodium;3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;1-[3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl]-3-(5-methylpyrazin-2-yl)propan-1-one;2-ethyl-5-methylpyrazine;methyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate;azide;hydroxide

C93H91Cl5LiN26NaO11 — CID 161331595

About lithium;sodium;3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;1-[3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl]-3-(5-methylpyrazin-2-yl)propan-1-one;2-ethyl-5-methylpyrazine;methyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate;azide;hydroxide

lithium;sodium;3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;1-[3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl]-3-(5-methylpyrazin-2-yl)propan-1-one;2-ethyl-5-methylpyrazine;methyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate;azide;hydroxide (PubChem CID 161331595) has the molecular formula C93H91Cl5LiN26NaO11 and a molecular weight of 1956.12 g/mol. Its IUPAC name is lithium;sodium;3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;1-[3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl]-3-(5-methylpyrazin-2-yl)propan-1-one;2-ethyl-5-methylpyrazine;methyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate;azide;hydroxide.

Molecular Properties

• Compound Name: lithium;sodium;3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;1-[3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl]-3-(5-methylpyrazin-2-yl)propan-1-one;2-ethyl-5-methylpyrazine;methyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate;azide;hydroxide
• PubChem CID: 161331595
• Molecular Formula: C93H91Cl5LiN26NaO11
• Molecular Weight: 1956.12 g/mol
• Exact Mass: 1952.59
• IUPAC Name: lithium;sodium;3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;1-[3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl]-3-(5-methylpyrazin-2-yl)propan-1-one;2-ethyl-5-methylpyrazine;methyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate;azide;hydroxide
• SMILES: CC(C)c1nnnn1-c1cc(C(=O)O)cc(-c2ccc(Cl)cn2)c1.CCc1cnc(C)cn1.COC(=O)c1cc(-c2ccc(Cl)cn2)cc(-n2nnnc2C(C)C)c1.COC(=O)c1cc(N)cc(-c2ccc(Cl)cn2)c1.COC(=O)c1cc(NC(=O)C(C)C)cc(-c2ccc(Cl)cn2)c1.Cc1cnc(CCC(=O)c2cc(-c3ccc(Cl)cn3)cc(-n3nnnc3C(C)C)c2)cn1.[Li+].[N-]=[N+]=[N-].[Na+].[OH-]
• InChI: InChI=1S/C23H22ClN7O.C17H16ClN5O2.C17H17ClN2O3.C16H14ClN5O2.C13H11ClN2O2.C7H10N2.Li.N3.Na.H2O/c1-14(2)23-28-29-30-31(23)20-9-16(21-6-4-18(24)12-27-21)8-17(10-20)22(32)7-5-19-13-25-15(3)11-26-19;1-10(2)16-20-21-22-23(16)14-7-11(6-12(8-14)17(24)25-3)15-5-4-13(18)9-19-15;1-10(2)16(21)20-14-7-11(6-12(8-14)17(22)23-3)15-5-4-13(18)9-19-15;1-9(2)15-19-20-21-22(15)13-6-10(5-11(7-13)16(23)24)14-4-3-12(17)8-18-14;1-18-13(17)9-4-8(5-11(15)6-9)12-3-2-10(14)7-16-12;1-3-7-5-8-6(2)4-9-7;;1-3-2;;/h4,6,8-14H,5,7H2,1-3H3;4-10H,1-3H3;4-10H,1-3H3,(H,20,21);3-9H,1-2H3,(H,23,24);2-7H,15H2,1H3;4-5H,3H2,1-2H3;;;;1H2/q;;;;;;+1;-1;+1;/p-1
• InChIKey: RLMKWKIOYNHOPA-UHFFFAOYSA-M
• XLogP: 13.50
• TPSA: 523.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 32
• Rotatable Bonds: 22
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1956.12
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;sodium;3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;1-[3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl]-3-(5-methylpyrazin-2-yl)propan-1-one;2-ethyl-5-methylpyrazine;methyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate;azide;hydroxide?

The IUPAC name of lithium;sodium;3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;1-[3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl]-3-(5-methylpyrazin-2-yl)propan-1-one;2-ethyl-5-methylpyrazine;methyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate;azide;hydroxide (CID 161331595) is lithium;sodium;3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;1-[3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl]-3-(5-methylpyrazin-2-yl)propan-1-one;2-ethyl-5-methylpyrazine;methyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate;azide;hydroxide.

What is the SMILES notation for lithium;sodium;3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;1-[3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl]-3-(5-methylpyrazin-2-yl)propan-1-one;2-ethyl-5-methylpyrazine;methyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate;azide;hydroxide?

The canonical SMILES for lithium;sodium;3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;1-[3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl]-3-(5-methylpyrazin-2-yl)propan-1-one;2-ethyl-5-methylpyrazine;methyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate;azide;hydroxide is CC(C)c1nnnn1-c1cc(C(=O)O)cc(-c2ccc(Cl)cn2)c1.CCc1cnc(C)cn1.COC(=O)c1cc(-c2ccc(Cl)cn2)cc(-n2nnnc2C(C)C)c1.COC(=O)c1cc(N)cc(-c2ccc(Cl)cn2)c1.COC(=O)c1cc(NC(=O)C(C)C)cc(-c2ccc(Cl)cn2)c1.Cc1cnc(CCC(=O)c2cc(-c3ccc(Cl)cn3)cc(-n3nnnc3C(C)C)c2)cn1.[Li+].[N-]=[N+]=[N-].[Na+].[OH-].

What is the InChIKey of lithium;sodium;3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;1-[3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl]-3-(5-methylpyrazin-2-yl)propan-1-one;2-ethyl-5-methylpyrazine;methyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate;azide;hydroxide?

The InChIKey is RLMKWKIOYNHOPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22ClN7O.C17H16ClN5O2.C17H17ClN2O3.C16H14ClN5O2.C13H11ClN2O2.C7H10N2.Li.N3.Na.H2O/c1-14(2)23-28-29-30-31(23)20-9-16(21-6-4-18(24)12-27-21)8-17(10-20)22(32)7-5-19-13-25-15(3)11-26-19;1-10(2)16-20-21-22-23(16)14-7-11(6-12(8-14)17(24)25-3)15-5-4-13(18)9-19-15;1-10(2)16(21)20-14-7-11(6-12(8-14)17(22)23-3)15-5-4-13(18)9-19-15;1-9(2)15-19-20-21-22(15)13-6-10(5-11(7-13)16(23)24)14-4-3-12(17)8-18-14;1-18-13(17)9-4-8(5-11(15)6-9)12-3-2-10(14)7-16-12;1-3-7-5-8-6(2)4-9-7;;1-3-2;;/h4,6,8-14H,5,7H2,1-3H3;4-10H,1-3H3;4-10H,1-3H3,(H,20,21);3-9H,1-2H3,(H,23,24);2-7H,15H2,1H3;4-5H,3H2,1-2H3;;;;1H2/q;;;;;;+1;-1;+1;/p-1.

What are the key properties of lithium;sodium;3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;1-[3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl]-3-(5-methylpyrazin-2-yl)propan-1-one;2-ethyl-5-methylpyrazine;methyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate;azide;hydroxide?

lithium;sodium;3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;1-[3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl]-3-(5-methylpyrazin-2-yl)propan-1-one;2-ethyl-5-methylpyrazine;methyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate;azide;hydroxide has a molecular weight of 1956.12 g/mol, XLogP of 13.50, 22 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;sodium;3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;1-[3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl]-3-(5-methylpyrazin-2-yl)propan-1-one;2-ethyl-5-methylpyrazine;methyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate;azide;hydroxide is sourced from PubChem (CID 161331595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).