sodium;acetic acid;benzene-1,2-diamine;2-N-(6-chloro-4-methyl-2-pyridinyl)benzene-1,2-diamine;1-(6-chloro-4-methyl-2-pyridinyl)-2-methylbenzimidazole;2,6-dichloro-4-methylpyridine;4-methoxyaniline;N-(4-methoxyphenyl)-4-methyl-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;2-methylbutan-2-olate;1,1,1-trimethoxyethane

C78H93Cl4N14NaO8 — CID 158551498

About sodium;acetic acid;benzene-1,2-diamine;2-N-(6-chloro-4-methyl-2-pyridinyl)benzene-1,2-diamine;1-(6-chloro-4-methyl-2-pyridinyl)-2-methylbenzimidazole;2,6-dichloro-4-methylpyridine;4-methoxyaniline;N-(4-methoxyphenyl)-4-methyl-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;2-methylbutan-2-olate;1,1,1-trimethoxyethane

sodium;acetic acid;benzene-1,2-diamine;2-N-(6-chloro-4-methyl-2-pyridinyl)benzene-1,2-diamine;1-(6-chloro-4-methyl-2-pyridinyl)-2-methylbenzimidazole;2,6-dichloro-4-methylpyridine;4-methoxyaniline;N-(4-methoxyphenyl)-4-methyl-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;2-methylbutan-2-olate;1,1,1-trimethoxyethane (PubChem CID 158551498) has the molecular formula C78H93Cl4N14NaO8 and a molecular weight of 1519.49 g/mol. Its IUPAC name is sodium;acetic acid;benzene-1,2-diamine;2-N-(6-chloro-4-methyl-2-pyridinyl)benzene-1,2-diamine;1-(6-chloro-4-methyl-2-pyridinyl)-2-methylbenzimidazole;2,6-dichloro-4-methylpyridine;4-methoxyaniline;N-(4-methoxyphenyl)-4-methyl-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;2-methylbutan-2-olate;1,1,1-trimethoxyethane.

Molecular Properties

• Compound Name: sodium;acetic acid;benzene-1,2-diamine;2-N-(6-chloro-4-methyl-2-pyridinyl)benzene-1,2-diamine;1-(6-chloro-4-methyl-2-pyridinyl)-2-methylbenzimidazole;2,6-dichloro-4-methylpyridine;4-methoxyaniline;N-(4-methoxyphenyl)-4-methyl-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;2-methylbutan-2-olate;1,1,1-trimethoxyethane
• PubChem CID: 158551498
• Molecular Formula: C78H93Cl4N14NaO8
• Molecular Weight: 1519.49 g/mol
• Exact Mass: 1516.60
• IUPAC Name: sodium;acetic acid;benzene-1,2-diamine;2-N-(6-chloro-4-methyl-2-pyridinyl)benzene-1,2-diamine;1-(6-chloro-4-methyl-2-pyridinyl)-2-methylbenzimidazole;2,6-dichloro-4-methylpyridine;4-methoxyaniline;N-(4-methoxyphenyl)-4-methyl-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;2-methylbutan-2-olate;1,1,1-trimethoxyethane
• SMILES: CC(=O)O.CCC(C)(C)[O-].COC(C)(OC)OC.COc1ccc(N)cc1.COc1ccc(Nc2cc(C)cc(-n3c(C)nc4ccccc43)n2)cc1.Cc1cc(Cl)nc(-n2c(C)nc3ccccc32)c1.Cc1cc(Cl)nc(Cl)c1.Cc1cc(Cl)nc(Nc2ccccc2N)c1.Nc1ccccc1N.[Na+]
• InChI: InChI=1S/C21H20N4O.C14H12ClN3.C12H12ClN3.C7H9NO.C6H5Cl2N.C6H8N2.C5H12O3.C5H11O.C2H4O2.Na/c1-14-12-20(23-16-8-10-17(26-3)11-9-16)24-21(13-14)25-15(2)22-18-6-4-5-7-19(18)25;1-9-7-13(15)17-14(8-9)18-10(2)16-11-5-3-4-6-12(11)18;1-8-6-11(13)16-12(7-8)15-10-5-3-2-4-9(10)14;1-9-7-4-2-6(8)3-5-7;1-4-2-5(7)9-6(8)3-4;7-5-3-1-2-4-6(5)8;1-5(6-2,7-3)8-4;1-4-5(2,3)6;1-2(3)4;/h4-13H,1-3H3,(H,23,24);3-8H,1-2H3;2-7H,14H2,1H3,(H,15,16);2-5H,8H2,1H3;2-3H,1H3;1-4H,7-8H2;1-4H3;4H2,1-3H3;1H3,(H,3,4);/q;;;;;;;-1;;+1
• InChIKey: GVOQJHFMXZTVDJ-UHFFFAOYSA-N
• XLogP: 14.90
• TPSA: 321.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1519.49
LogP ≤ 5	14.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;benzene-1,2-diamine;2-N-(6-chloro-4-methyl-2-pyridinyl)benzene-1,2-diamine;1-(6-chloro-4-methyl-2-pyridinyl)-2-methylbenzimidazole;2,6-dichloro-4-methylpyridine;4-methoxyaniline;N-(4-methoxyphenyl)-4-methyl-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;2-methylbutan-2-olate;1,1,1-trimethoxyethane?

The IUPAC name of sodium;acetic acid;benzene-1,2-diamine;2-N-(6-chloro-4-methyl-2-pyridinyl)benzene-1,2-diamine;1-(6-chloro-4-methyl-2-pyridinyl)-2-methylbenzimidazole;2,6-dichloro-4-methylpyridine;4-methoxyaniline;N-(4-methoxyphenyl)-4-methyl-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;2-methylbutan-2-olate;1,1,1-trimethoxyethane (CID 158551498) is sodium;acetic acid;benzene-1,2-diamine;2-N-(6-chloro-4-methyl-2-pyridinyl)benzene-1,2-diamine;1-(6-chloro-4-methyl-2-pyridinyl)-2-methylbenzimidazole;2,6-dichloro-4-methylpyridine;4-methoxyaniline;N-(4-methoxyphenyl)-4-methyl-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;2-methylbutan-2-olate;1,1,1-trimethoxyethane.

What is the SMILES notation for sodium;acetic acid;benzene-1,2-diamine;2-N-(6-chloro-4-methyl-2-pyridinyl)benzene-1,2-diamine;1-(6-chloro-4-methyl-2-pyridinyl)-2-methylbenzimidazole;2,6-dichloro-4-methylpyridine;4-methoxyaniline;N-(4-methoxyphenyl)-4-methyl-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;2-methylbutan-2-olate;1,1,1-trimethoxyethane?

The canonical SMILES for sodium;acetic acid;benzene-1,2-diamine;2-N-(6-chloro-4-methyl-2-pyridinyl)benzene-1,2-diamine;1-(6-chloro-4-methyl-2-pyridinyl)-2-methylbenzimidazole;2,6-dichloro-4-methylpyridine;4-methoxyaniline;N-(4-methoxyphenyl)-4-methyl-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;2-methylbutan-2-olate;1,1,1-trimethoxyethane is CC(=O)O.CCC(C)(C)[O-].COC(C)(OC)OC.COc1ccc(N)cc1.COc1ccc(Nc2cc(C)cc(-n3c(C)nc4ccccc43)n2)cc1.Cc1cc(Cl)nc(-n2c(C)nc3ccccc32)c1.Cc1cc(Cl)nc(Cl)c1.Cc1cc(Cl)nc(Nc2ccccc2N)c1.Nc1ccccc1N.[Na+].

What is the InChIKey of sodium;acetic acid;benzene-1,2-diamine;2-N-(6-chloro-4-methyl-2-pyridinyl)benzene-1,2-diamine;1-(6-chloro-4-methyl-2-pyridinyl)-2-methylbenzimidazole;2,6-dichloro-4-methylpyridine;4-methoxyaniline;N-(4-methoxyphenyl)-4-methyl-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;2-methylbutan-2-olate;1,1,1-trimethoxyethane?

The InChIKey is GVOQJHFMXZTVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O.C14H12ClN3.C12H12ClN3.C7H9NO.C6H5Cl2N.C6H8N2.C5H12O3.C5H11O.C2H4O2.Na/c1-14-12-20(23-16-8-10-17(26-3)11-9-16)24-21(13-14)25-15(2)22-18-6-4-5-7-19(18)25;1-9-7-13(15)17-14(8-9)18-10(2)16-11-5-3-4-6-12(11)18;1-8-6-11(13)16-12(7-8)15-10-5-3-2-4-9(10)14;1-9-7-4-2-6(8)3-5-7;1-4-2-5(7)9-6(8)3-4;7-5-3-1-2-4-6(5)8;1-5(6-2,7-3)8-4;1-4-5(2,3)6;1-2(3)4;/h4-13H,1-3H3,(H,23,24);3-8H,1-2H3;2-7H,14H2,1H3,(H,15,16);2-5H,8H2,1H3;2-3H,1H3;1-4H,7-8H2;1-4H3;4H2,1-3H3;1H3,(H,3,4);/q;;;;;;;-1;;+1.

What are the key properties of sodium;acetic acid;benzene-1,2-diamine;2-N-(6-chloro-4-methyl-2-pyridinyl)benzene-1,2-diamine;1-(6-chloro-4-methyl-2-pyridinyl)-2-methylbenzimidazole;2,6-dichloro-4-methylpyridine;4-methoxyaniline;N-(4-methoxyphenyl)-4-methyl-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;2-methylbutan-2-olate;1,1,1-trimethoxyethane?

sodium;acetic acid;benzene-1,2-diamine;2-N-(6-chloro-4-methyl-2-pyridinyl)benzene-1,2-diamine;1-(6-chloro-4-methyl-2-pyridinyl)-2-methylbenzimidazole;2,6-dichloro-4-methylpyridine;4-methoxyaniline;N-(4-methoxyphenyl)-4-methyl-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;2-methylbutan-2-olate;1,1,1-trimethoxyethane has a molecular weight of 1519.49 g/mol, XLogP of 14.90, 12 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;acetic acid;benzene-1,2-diamine;2-N-(6-chloro-4-methyl-2-pyridinyl)benzene-1,2-diamine;1-(6-chloro-4-methyl-2-pyridinyl)-2-methylbenzimidazole;2,6-dichloro-4-methylpyridine;4-methoxyaniline;N-(4-methoxyphenyl)-4-methyl-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;2-methylbutan-2-olate;1,1,1-trimethoxyethane is sourced from PubChem (CID 158551498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).