sodium;benzene-1,2-diamine;1-[6-chloro-5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-methylbenzimidazole;2,6-dichloro-3-(2,5-dimethylpyrrol-1-yl)pyridine;2,6-dichloropyridin-3-amine;3-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;hexane-2,5-dione;hydroxylamine;4-methoxyaniline;2-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridine-2,3-diamine;4-methylbenzenesulfonic acid;2-methylbutan-2-olate;1,1,1-trimethoxyethane

C117H136Cl5N22NaO13S — CID 161452299

IUPACsodium;benzene-1,2-diamine;1-[6-chloro-5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-methylbenzimidazole;2,6-dichloro-3-(2,5-dimethylpyrrol-1-yl)pyridine;2,6-dichloropyridin-3-amine;3-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;hexane-2,5-dione;hydroxylamine;4-methoxyaniline;2-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridine-2,3-diamine;4-methylbenzenesulfonic acid;2-methylbutan-2-olate;1,1,1-trimethoxyethane
SMILESCC(=O)CCC(C)=O.CCC(C)(C)[O-].COC(C)(OC)OC.COc1ccc(N)cc1.COc1ccc(Nc2nc(-n3c(C)nc4ccccc43)ccc2-n2c(C)ccc2C)cc1.COc1ccc(Nc2nc(-n3c(C)nc4ccccc43)ccc2N)cc1.Cc1ccc(C)n1-c1ccc(-n2c(C)nc3ccccc32)nc1Cl.Cc1ccc(C)n1-c1ccc(Cl)nc1Cl.Cc1ccc(S(=O)(=O)O)cc1.NO.Nc1ccc(Cl)nc1Cl.Nc1ccccc1N.[Na+]
InChIInChI=1S/C26H25N5O.C20H19N5O.C19H17ClN4.C11H10Cl2N2.C7H9NO.C7H8O3S.C6H8N2.C6H10O2.C5H4Cl2N2.C5H12O3.C5H11O.H3NO.Na/c1-17-9-10-18(2)30(17)24-15-16-25(31-19(3)27-22-7-5-6-8-23(22)31)29-26(24)28-20-11-13-21(32-4)14-12-20;1-13-22-17-5-3-4-6-18(17)25(13)19-12-11-16(21)20(24-19)23-14-7-9-15(26-2)10-8-14;1-12-8-9-13(2)23(12)17-10-11-18(22-19(17)20)24-14(3)21-15-6-4-5-7-16(15)24;1-7-3-4-8(2)15(7)9-5-6-10(12)14-11(9)13;1-9-7-4-2-6(8)3-5-7;1-6-2-4-7(5-3-6)11(8,9)10;7-5-3-1-2-4-6(5)8;1-5(7)3-4-6(2)8;6-4-2-1-3(8)5(7)9-4;1-5(6-2,7-3)8-4;1-4-5(2,3)6;1-2;/h5-16H,1-4H3,(H,28,29);3-12H,21H2,1-2H3,(H,23,24);4-11H,1-3H3;3-6H,1-2H3;2-5H,8H2,1H3;2-5H,1H3,(H,8,9,10);1-4H,7-8H2;3-4H2,1-2H3;1-2H,8H2;1-4H3;4H2,1-3H3;2H,1H2;/q;;;;;;;;;;-1;;+1
InChIKeyCOEAWPVMBNIHSI-UHFFFAOYSA-N
MW2290.84 g/mol
LogP22.30
Rot. Bonds21

About sodium;benzene-1,2-diamine;1-[6-chloro-5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-methylbenzimidazole;2,6-dichloro-3-(2,5-dimethylpyrrol-1-yl)pyridine;2,6-dichloropyridin-3-amine;3-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;hexane-2,5-dione;hydroxylamine;4-methoxyaniline;2-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridine-2,3-diamine;4-methylbenzenesulfonic acid;2-methylbutan-2-olate;1,1,1-trimethoxyethane

sodium;benzene-1,2-diamine;1-[6-chloro-5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-methylbenzimidazole;2,6-dichloro-3-(2,5-dimethylpyrrol-1-yl)pyridine;2,6-dichloropyridin-3-amine;3-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;hexane-2,5-dione;hydroxylamine;4-methoxyaniline;2-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridine-2,3-diamine;4-methylbenzenesulfonic acid;2-methylbutan-2-olate;1,1,1-trimethoxyethane (PubChem CID 161452299) has the molecular formula C117H136Cl5N22NaO13S and a molecular weight of 2290.84 g/mol. Its IUPAC name is sodium;benzene-1,2-diamine;1-[6-chloro-5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-methylbenzimidazole;2,6-dichloro-3-(2,5-dimethylpyrrol-1-yl)pyridine;2,6-dichloropyridin-3-amine;3-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;hexane-2,5-dione;hydroxylamine;4-methoxyaniline;2-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridine-2,3-diamine;4-methylbenzenesulfonic acid;2-methylbutan-2-olate;1,1,1-trimethoxyethane.

Molecular Properties

Compound Namesodium;benzene-1,2-diamine;1-[6-chloro-5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-methylbenzimidazole;2,6-dichloro-3-(2,5-dimethylpyrrol-1-yl)pyridine;2,6-dichloropyridin-3-amine;3-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;hexane-2,5-dione;hydroxylamine;4-methoxyaniline;2-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridine-2,3-diamine;4-methylbenzenesulfonic acid;2-methylbutan-2-olate;1,1,1-trimethoxyethane
PubChem CID161452299
Molecular FormulaC117H136Cl5N22NaO13S
Molecular Weight2290.84 g/mol
Exact Mass2286.87
IUPAC Namesodium;benzene-1,2-diamine;1-[6-chloro-5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-methylbenzimidazole;2,6-dichloro-3-(2,5-dimethylpyrrol-1-yl)pyridine;2,6-dichloropyridin-3-amine;3-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;hexane-2,5-dione;hydroxylamine;4-methoxyaniline;2-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridine-2,3-diamine;4-methylbenzenesulfonic acid;2-methylbutan-2-olate;1,1,1-trimethoxyethane
SMILESCC(=O)CCC(C)=O.CCC(C)(C)[O-].COC(C)(OC)OC.COc1ccc(N)cc1.COc1ccc(Nc2nc(-n3c(C)nc4ccccc43)ccc2-n2c(C)ccc2C)cc1.COc1ccc(Nc2nc(-n3c(C)nc4ccccc43)ccc2N)cc1.Cc1ccc(C)n1-c1ccc(-n2c(C)nc3ccccc32)nc1Cl.Cc1ccc(C)n1-c1ccc(Cl)nc1Cl.Cc1ccc(S(=O)(=O)O)cc1.NO.Nc1ccc(Cl)nc1Cl.Nc1ccccc1N.[Na+]
InChIInChI=1S/C26H25N5O.C20H19N5O.C19H17ClN4.C11H10Cl2N2.C7H9NO.C7H8O3S.C6H8N2.C6H10O2.C5H4Cl2N2.C5H12O3.C5H11O.H3NO.Na/c1-17-9-10-18(2)30(17)24-15-16-25(31-19(3)27-22-7-5-6-8-23(22)31)29-26(24)28-20-11-13-21(32-4)14-12-20;1-13-22-17-5-3-4-6-18(17)25(13)19-12-11-16(21)20(24-19)23-14-7-9-15(26-2)10-8-14;1-12-8-9-13(2)23(12)17-10-11-18(22-19(17)20)24-14(3)21-15-6-4-5-7-16(15)24;1-7-3-4-8(2)15(7)9-5-6-10(12)14-11(9)13;1-9-7-4-2-6(8)3-5-7;1-6-2-4-7(5-3-6)11(8,9)10;7-5-3-1-2-4-6(5)8;1-5(7)3-4-6(2)8;6-4-2-1-3(8)5(7)9-4;1-5(6-2,7-3)8-4;1-4-5(2,3)6;1-2;/h5-16H,1-4H3,(H,28,29);3-12H,21H2,1-2H3,(H,23,24);4-11H,1-3H3;3-6H,1-2H3;2-5H,8H2,1H3;2-5H,1H3,(H,8,9,10);1-4H,7-8H2;3-4H2,1-2H3;1-2H,8H2;1-4H3;4H2,1-3H3;2H,1H2;/q;;;;;;;;;;-1;;+1
InChIKeyCOEAWPVMBNIHSI-UHFFFAOYSA-N
XLogP22.30
TPSA500.06 Ų
H-Bond Donors10
H-Bond Acceptors34
Rotatable Bonds21
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002290.84
LogP ≤ 522.30
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1034

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;benzene-1,2-diamine;1-[6-chloro-5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-methylbenzimidazole;2,6-dichloro-3-(2,5-dimethylpyrrol-1-yl)pyridine;2,6-dichloropyridin-3-amine;3-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;hexane-2,5-dione;hydroxylamine;4-methoxyaniline;2-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridine-2,3-diamine;4-methylbenzenesulfonic acid;2-methylbutan-2-olate;1,1,1-trimethoxyethane with MolForge

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of sodium;benzene-1,2-diamine;1-[6-chloro-5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-methylbenzimidazole;2,6-dichloro-3-(2,5-dimethylpyrrol-1-yl)pyridine;2,6-dichloropyridin-3-amine;3-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;hexane-2,5-dione;hydroxylamine;4-methoxyaniline;2-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridine-2,3-diamine;4-methylbenzenesulfonic acid;2-methylbutan-2-olate;1,1,1-trimethoxyethane?
The IUPAC name of sodium;benzene-1,2-diamine;1-[6-chloro-5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-methylbenzimidazole;2,6-dichloro-3-(2,5-dimethylpyrrol-1-yl)pyridine;2,6-dichloropyridin-3-amine;3-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;hexane-2,5-dione;hydroxylamine;4-methoxyaniline;2-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridine-2,3-diamine;4-methylbenzenesulfonic acid;2-methylbutan-2-olate;1,1,1-trimethoxyethane (CID 161452299) is sodium;benzene-1,2-diamine;1-[6-chloro-5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-methylbenzimidazole;2,6-dichloro-3-(2,5-dimethylpyrrol-1-yl)pyridine;2,6-dichloropyridin-3-amine;3-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;hexane-2,5-dione;hydroxylamine;4-methoxyaniline;2-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridine-2,3-diamine;4-methylbenzenesulfonic acid;2-methylbutan-2-olate;1,1,1-trimethoxyethane.
What is the SMILES notation for sodium;benzene-1,2-diamine;1-[6-chloro-5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-methylbenzimidazole;2,6-dichloro-3-(2,5-dimethylpyrrol-1-yl)pyridine;2,6-dichloropyridin-3-amine;3-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;hexane-2,5-dione;hydroxylamine;4-methoxyaniline;2-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridine-2,3-diamine;4-methylbenzenesulfonic acid;2-methylbutan-2-olate;1,1,1-trimethoxyethane?
The canonical SMILES for sodium;benzene-1,2-diamine;1-[6-chloro-5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-methylbenzimidazole;2,6-dichloro-3-(2,5-dimethylpyrrol-1-yl)pyridine;2,6-dichloropyridin-3-amine;3-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;hexane-2,5-dione;hydroxylamine;4-methoxyaniline;2-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridine-2,3-diamine;4-methylbenzenesulfonic acid;2-methylbutan-2-olate;1,1,1-trimethoxyethane is CC(=O)CCC(C)=O.CCC(C)(C)[O-].COC(C)(OC)OC.COc1ccc(N)cc1.COc1ccc(Nc2nc(-n3c(C)nc4ccccc43)ccc2-n2c(C)ccc2C)cc1.COc1ccc(Nc2nc(-n3c(C)nc4ccccc43)ccc2N)cc1.Cc1ccc(C)n1-c1ccc(-n2c(C)nc3ccccc32)nc1Cl.Cc1ccc(C)n1-c1ccc(Cl)nc1Cl.Cc1ccc(S(=O)(=O)O)cc1.NO.Nc1ccc(Cl)nc1Cl.Nc1ccccc1N.[Na+].
What is the InChIKey of sodium;benzene-1,2-diamine;1-[6-chloro-5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-methylbenzimidazole;2,6-dichloro-3-(2,5-dimethylpyrrol-1-yl)pyridine;2,6-dichloropyridin-3-amine;3-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;hexane-2,5-dione;hydroxylamine;4-methoxyaniline;2-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridine-2,3-diamine;4-methylbenzenesulfonic acid;2-methylbutan-2-olate;1,1,1-trimethoxyethane?
The InChIKey is COEAWPVMBNIHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O.C20H19N5O.C19H17ClN4.C11H10Cl2N2.C7H9NO.C7H8O3S.C6H8N2.C6H10O2.C5H4Cl2N2.C5H12O3.C5H11O.H3NO.Na/c1-17-9-10-18(2)30(17)24-15-16-25(31-19(3)27-22-7-5-6-8-23(22)31)29-26(24)28-20-11-13-21(32-4)14-12-20;1-13-22-17-5-3-4-6-18(17)25(13)19-12-11-16(21)20(24-19)23-14-7-9-15(26-2)10-8-14;1-12-8-9-13(2)23(12)17-10-11-18(22-19(17)20)24-14(3)21-15-6-4-5-7-16(15)24;1-7-3-4-8(2)15(7)9-5-6-10(12)14-11(9)13;1-9-7-4-2-6(8)3-5-7;1-6-2-4-7(5-3-6)11(8,9)10;7-5-3-1-2-4-6(5)8;1-5(7)3-4-6(2)8;6-4-2-1-3(8)5(7)9-4;1-5(6-2,7-3)8-4;1-4-5(2,3)6;1-2;/h5-16H,1-4H3,(H,28,29);3-12H,21H2,1-2H3,(H,23,24);4-11H,1-3H3;3-6H,1-2H3;2-5H,8H2,1H3;2-5H,1H3,(H,8,9,10);1-4H,7-8H2;3-4H2,1-2H3;1-2H,8H2;1-4H3;4H2,1-3H3;2H,1H2;/q;;;;;;;;;;-1;;+1.
What are the key properties of sodium;benzene-1,2-diamine;1-[6-chloro-5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-methylbenzimidazole;2,6-dichloro-3-(2,5-dimethylpyrrol-1-yl)pyridine;2,6-dichloropyridin-3-amine;3-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;hexane-2,5-dione;hydroxylamine;4-methoxyaniline;2-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridine-2,3-diamine;4-methylbenzenesulfonic acid;2-methylbutan-2-olate;1,1,1-trimethoxyethane?
sodium;benzene-1,2-diamine;1-[6-chloro-5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-methylbenzimidazole;2,6-dichloro-3-(2,5-dimethylpyrrol-1-yl)pyridine;2,6-dichloropyridin-3-amine;3-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;hexane-2,5-dione;hydroxylamine;4-methoxyaniline;2-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridine-2,3-diamine;4-methylbenzenesulfonic acid;2-methylbutan-2-olate;1,1,1-trimethoxyethane has a molecular weight of 2290.84 g/mol, XLogP of 22.30, 21 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzene-1,2-diamine;1-[6-chloro-5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-methylbenzimidazole;2,6-dichloro-3-(2,5-dimethylpyrrol-1-yl)pyridine;2,6-dichloropyridin-3-amine;3-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;hexane-2,5-dione;hydroxylamine;4-methoxyaniline;2-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridine-2,3-diamine;4-methylbenzenesulfonic acid;2-methylbutan-2-olate;1,1,1-trimethoxyethane is sourced from PubChem (CID 161452299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).