bis(3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)aniline);N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]acetamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]methanesulfonamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfonylmethanesulfonamide;6,7-dimethoxy-1-methyl-3-(3-nitrophenyl)isoquinoline;methane;pentahydrochloride

C121H151Cl5N12O21S3 — CID 160847856

IUPACbis(3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)aniline);N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]acetamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]methanesulfonamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfonylmethanesulfonamide;6,7-dimethoxy-1-methyl-3-(3-nitrophenyl)isoquinoline;methane;pentahydrochloride
SMILESC.C.C.C.C.C.C.C.COc1cc2cc(-c3cccc(N(S(C)(=O)=O)S(C)(=O)=O)c3)nc(C)c2cc1OC.COc1cc2cc(-c3cccc(N)c3)nc(C)c2cc1OC.COc1cc2cc(-c3cccc(N)c3)nc(C)c2cc1OC.COc1cc2cc(-c3cccc(NC(C)=O)c3)nc(C)c2cc1OC.COc1cc2cc(-c3cccc(NS(C)(=O)=O)c3)nc(C)c2cc1OC.COc1cc2cc(-c3cccc([N+](=O)[O-])c3)nc(C)c2cc1OC.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C20H22N2O6S2.C20H20N2O3.C19H20N2O4S.C18H16N2O4.2C18H18N2O2.8CH4.5ClH/c1-13-17-12-20(28-3)19(27-2)11-15(17)10-18(21-13)14-7-6-8-16(9-14)22(29(4,23)24)30(5,25)26;1-12-17-11-20(25-4)19(24-3)10-15(17)9-18(21-12)14-6-5-7-16(8-14)22-13(2)23;1-12-16-11-19(25-3)18(24-2)10-14(16)9-17(20-12)13-6-5-7-15(8-13)21-26(4,22)23;1-11-15-10-18(24-3)17(23-2)9-13(15)8-16(19-11)12-5-4-6-14(7-12)20(21)22;2*1-11-15-10-18(22-3)17(21-2)9-13(15)8-16(20-11)12-5-4-6-14(19)7-12;;;;;;;;;;;;;/h6-12H,1-5H3;5-11H,1-4H3,(H,22,23);5-11,21H,1-4H3;4-10H,1-3H3;2*4-10H,19H2,1-3H3;8*1H4;5*1H
InChIKeySXNJSZXWSHCSQF-UHFFFAOYSA-N
MW2383.07 g/mol
LogP29.69
Rot. Bonds25

About bis(3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)aniline);N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]acetamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]methanesulfonamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfonylmethanesulfonamide;6,7-dimethoxy-1-methyl-3-(3-nitrophenyl)isoquinoline;methane;pentahydrochloride

bis(3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)aniline);N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]acetamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]methanesulfonamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfonylmethanesulfonamide;6,7-dimethoxy-1-methyl-3-(3-nitrophenyl)isoquinoline;methane;pentahydrochloride (PubChem CID 160847856) has the molecular formula C121H151Cl5N12O21S3 and a molecular weight of 2383.07 g/mol. Its IUPAC name is bis(3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)aniline);N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]acetamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]methanesulfonamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfonylmethanesulfonamide;6,7-dimethoxy-1-methyl-3-(3-nitrophenyl)isoquinoline;methane;pentahydrochloride.

Molecular Properties

Compound Namebis(3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)aniline);N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]acetamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]methanesulfonamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfonylmethanesulfonamide;6,7-dimethoxy-1-methyl-3-(3-nitrophenyl)isoquinoline;methane;pentahydrochloride
PubChem CID160847856
Molecular FormulaC121H151Cl5N12O21S3
Molecular Weight2383.07 g/mol
Exact Mass2378.87
IUPAC Namebis(3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)aniline);N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]acetamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]methanesulfonamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfonylmethanesulfonamide;6,7-dimethoxy-1-methyl-3-(3-nitrophenyl)isoquinoline;methane;pentahydrochloride
SMILESC.C.C.C.C.C.C.C.COc1cc2cc(-c3cccc(N(S(C)(=O)=O)S(C)(=O)=O)c3)nc(C)c2cc1OC.COc1cc2cc(-c3cccc(N)c3)nc(C)c2cc1OC.COc1cc2cc(-c3cccc(N)c3)nc(C)c2cc1OC.COc1cc2cc(-c3cccc(NC(C)=O)c3)nc(C)c2cc1OC.COc1cc2cc(-c3cccc(NS(C)(=O)=O)c3)nc(C)c2cc1OC.COc1cc2cc(-c3cccc([N+](=O)[O-])c3)nc(C)c2cc1OC.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C20H22N2O6S2.C20H20N2O3.C19H20N2O4S.C18H16N2O4.2C18H18N2O2.8CH4.5ClH/c1-13-17-12-20(28-3)19(27-2)11-15(17)10-18(21-13)14-7-6-8-16(9-14)22(29(4,23)24)30(5,25)26;1-12-17-11-20(25-4)19(24-3)10-15(17)9-18(21-12)14-6-5-7-16(8-14)22-13(2)23;1-12-16-11-19(25-3)18(24-2)10-14(16)9-17(20-12)13-6-5-7-15(8-13)21-26(4,22)23;1-11-15-10-18(24-3)17(23-2)9-13(15)8-16(19-11)12-5-4-6-14(7-12)20(21)22;2*1-11-15-10-18(22-3)17(21-2)9-13(15)8-16(20-11)12-5-4-6-14(19)7-12;;;;;;;;;;;;;/h6-12H,1-5H3;5-11H,1-4H3,(H,22,23);5-11,21H,1-4H3;4-10H,1-3H3;2*4-10H,19H2,1-3H3;8*1H4;5*1H
InChIKeySXNJSZXWSHCSQF-UHFFFAOYSA-N
XLogP29.69
TPSA430.07 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds25
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002383.07
LogP ≤ 529.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis(3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)aniline);N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]acetamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]methanesulfonamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfonylmethanesulfonamide;6,7-dimethoxy-1-methyl-3-(3-nitrophenyl)isoquinoline;methane;pentahydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)aniline);N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]acetamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]methanesulfonamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfonylmethanesulfonamide;6,7-dimethoxy-1-methyl-3-(3-nitrophenyl)isoquinoline;methane;pentahydrochloride?
The IUPAC name of bis(3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)aniline);N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]acetamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]methanesulfonamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfonylmethanesulfonamide;6,7-dimethoxy-1-methyl-3-(3-nitrophenyl)isoquinoline;methane;pentahydrochloride (CID 160847856) is bis(3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)aniline);N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]acetamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]methanesulfonamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfonylmethanesulfonamide;6,7-dimethoxy-1-methyl-3-(3-nitrophenyl)isoquinoline;methane;pentahydrochloride.
What is the SMILES notation for bis(3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)aniline);N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]acetamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]methanesulfonamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfonylmethanesulfonamide;6,7-dimethoxy-1-methyl-3-(3-nitrophenyl)isoquinoline;methane;pentahydrochloride?
The canonical SMILES for bis(3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)aniline);N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]acetamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]methanesulfonamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfonylmethanesulfonamide;6,7-dimethoxy-1-methyl-3-(3-nitrophenyl)isoquinoline;methane;pentahydrochloride is C.C.C.C.C.C.C.C.COc1cc2cc(-c3cccc(N(S(C)(=O)=O)S(C)(=O)=O)c3)nc(C)c2cc1OC.COc1cc2cc(-c3cccc(N)c3)nc(C)c2cc1OC.COc1cc2cc(-c3cccc(N)c3)nc(C)c2cc1OC.COc1cc2cc(-c3cccc(NC(C)=O)c3)nc(C)c2cc1OC.COc1cc2cc(-c3cccc(NS(C)(=O)=O)c3)nc(C)c2cc1OC.COc1cc2cc(-c3cccc([N+](=O)[O-])c3)nc(C)c2cc1OC.Cl.Cl.Cl.Cl.Cl.
What is the InChIKey of bis(3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)aniline);N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]acetamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]methanesulfonamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfonylmethanesulfonamide;6,7-dimethoxy-1-methyl-3-(3-nitrophenyl)isoquinoline;methane;pentahydrochloride?
The InChIKey is SXNJSZXWSHCSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S2.C20H20N2O3.C19H20N2O4S.C18H16N2O4.2C18H18N2O2.8CH4.5ClH/c1-13-17-12-20(28-3)19(27-2)11-15(17)10-18(21-13)14-7-6-8-16(9-14)22(29(4,23)24)30(5,25)26;1-12-17-11-20(25-4)19(24-3)10-15(17)9-18(21-12)14-6-5-7-16(8-14)22-13(2)23;1-12-16-11-19(25-3)18(24-2)10-14(16)9-17(20-12)13-6-5-7-15(8-13)21-26(4,22)23;1-11-15-10-18(24-3)17(23-2)9-13(15)8-16(19-11)12-5-4-6-14(7-12)20(21)22;2*1-11-15-10-18(22-3)17(21-2)9-13(15)8-16(20-11)12-5-4-6-14(19)7-12;;;;;;;;;;;;;/h6-12H,1-5H3;5-11H,1-4H3,(H,22,23);5-11,21H,1-4H3;4-10H,1-3H3;2*4-10H,19H2,1-3H3;8*1H4;5*1H.
What are the key properties of bis(3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)aniline);N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]acetamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]methanesulfonamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfonylmethanesulfonamide;6,7-dimethoxy-1-methyl-3-(3-nitrophenyl)isoquinoline;methane;pentahydrochloride?
bis(3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)aniline);N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]acetamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]methanesulfonamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfonylmethanesulfonamide;6,7-dimethoxy-1-methyl-3-(3-nitrophenyl)isoquinoline;methane;pentahydrochloride has a molecular weight of 2383.07 g/mol, XLogP of 29.69, 25 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)aniline);N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]acetamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]methanesulfonamide;N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfonylmethanesulfonamide;6,7-dimethoxy-1-methyl-3-(3-nitrophenyl)isoquinoline;methane;pentahydrochloride is sourced from PubChem (CID 160847856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).