acetic acid;benzaldehyde;1,3-benzodioxol-5-amine;but-3-en-2-one;dichlorozinc;N-(3,4-dimethoxyphenyl)acetamide;20-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;N-[2-(dimethylamino)ethyl]-N-(2-iodo-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide;[1,3]dioxolo[4,5-g]quinoline-8-carboxylic acid;ethanol;2-iodo-4,5-dimethoxyaniline;N-(2-iodo-4,5-dimethoxyphenyl)acetamide;N-(2-iodo-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide;8-methyl-[1,3]dioxolo[4,5-g]quinoline;8-[(Z)-2-phenylethenyl]-[1,3]dioxolo[4,5-g]quinoline

C155H155Cl2I4N15O38Zn — CID 157371309

About acetic acid;benzaldehyde;1,3-benzodioxol-5-amine;but-3-en-2-one;dichlorozinc;N-(3,4-dimethoxyphenyl)acetamide;20-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;N-[2-(dimethylamino)ethyl]-N-(2-iodo-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide;[1,3]dioxolo[4,5-g]quinoline-8-carboxylic acid;ethanol;2-iodo-4,5-dimethoxyaniline;N-(2-iodo-4,5-dimethoxyphenyl)acetamide;N-(2-iodo-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide;8-methyl-[1,3]dioxolo[4,5-g]quinoline;8-[(Z)-2-phenylethenyl]-[1,3]dioxolo[4,5-g]quinoline

acetic acid;benzaldehyde;1,3-benzodioxol-5-amine;but-3-en-2-one;dichlorozinc;N-(3,4-dimethoxyphenyl)acetamide;20-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;N-[2-(dimethylamino)ethyl]-N-(2-iodo-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide;[1,3]dioxolo[4,5-g]quinoline-8-carboxylic acid;ethanol;2-iodo-4,5-dimethoxyaniline;N-(2-iodo-4,5-dimethoxyphenyl)acetamide;N-(2-iodo-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide;8-methyl-[1,3]dioxolo[4,5-g]quinoline;8-[(Z)-2-phenylethenyl]-[1,3]dioxolo[4,5-g]quinoline (PubChem CID 157371309) has the molecular formula C155H155Cl2I4N15O38Zn and a molecular weight of 3479.92 g/mol. Its IUPAC name is acetic acid;benzaldehyde;1,3-benzodioxol-5-amine;but-3-en-2-one;dichlorozinc;N-(3,4-dimethoxyphenyl)acetamide;20-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;N-[2-(dimethylamino)ethyl]-N-(2-iodo-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide;[1,3]dioxolo[4,5-g]quinoline-8-carboxylic acid;ethanol;2-iodo-4,5-dimethoxyaniline;N-(2-iodo-4,5-dimethoxyphenyl)acetamide;N-(2-iodo-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide;8-methyl-[1,3]dioxolo[4,5-g]quinoline;8-[(Z)-2-phenylethenyl]-[1,3]dioxolo[4,5-g]quinoline.

Molecular Properties

• Compound Name: acetic acid;benzaldehyde;1,3-benzodioxol-5-amine;but-3-en-2-one;dichlorozinc;N-(3,4-dimethoxyphenyl)acetamide;20-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;N-[2-(dimethylamino)ethyl]-N-(2-iodo-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide;[1,3]dioxolo[4,5-g]quinoline-8-carboxylic acid;ethanol;2-iodo-4,5-dimethoxyaniline;N-(2-iodo-4,5-dimethoxyphenyl)acetamide;N-(2-iodo-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide;8-methyl-[1,3]dioxolo[4,5-g]quinoline;8-[(Z)-2-phenylethenyl]-[1,3]dioxolo[4,5-g]quinoline
• PubChem CID: 157371309
• Molecular Formula: C155H155Cl2I4N15O38Zn
• Molecular Weight: 3479.92 g/mol
• Exact Mass: 3475.55
• IUPAC Name: acetic acid;benzaldehyde;1,3-benzodioxol-5-amine;but-3-en-2-one;dichlorozinc;N-(3,4-dimethoxyphenyl)acetamide;20-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;N-[2-(dimethylamino)ethyl]-N-(2-iodo-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide;[1,3]dioxolo[4,5-g]quinoline-8-carboxylic acid;ethanol;2-iodo-4,5-dimethoxyaniline;N-(2-iodo-4,5-dimethoxyphenyl)acetamide;N-(2-iodo-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide;8-methyl-[1,3]dioxolo[4,5-g]quinoline;8-[(Z)-2-phenylethenyl]-[1,3]dioxolo[4,5-g]quinoline
• SMILES: C(=C\c1ccnc2cc3c(cc12)OCO3)\c1ccccc1.C=CC(C)=O.CC(=O)O.CCO.COc1cc(I)c(N(CCN(C)C)C(=O)c2ccnc3cc4c(cc23)OCO4)cc1OC.COc1cc(I)c(NC(=O)c2ccnc3cc4c(cc23)OCO4)cc1OC.COc1cc(I)c(NC(C)=O)cc1OC.COc1cc(N)c(I)cc1OC.COc1cc2c3cnc4cc5c(cc4c3c(=O)n(CCN(C)C)c2cc1OC)OCO5.COc1ccc(NC(C)=O)cc1OC.Cc1ccnc2cc3c(cc12)OCO3.Cl[Zn]Cl.Nc1ccc2c(c1)OCO2.O=C(O)c1ccnc2cc3c(cc12)OCO3.O=Cc1ccccc1
• InChI: InChI=1S/C23H24IN3O5.C23H23N3O5.C19H15IN2O5.C18H13NO2.C11H7NO4.C11H9NO2.C10H12INO3.C10H13NO3.C8H10INO2.C7H7NO2.C7H6O.C4H6O.C2H4O2.C2H6O.2ClH.Zn/c1-26(2)7-8-27(18-12-20(30-4)19(29-3)10-16(18)24)23(28)14-5-6-25-17-11-22-21(9-15(14)17)31-13-32-22;1-25(2)5-6-26-17-10-19(29-4)18(28-3)7-13(17)15-11-24-16-9-21-20(30-12-31-21)8-14(16)22(15)23(26)27;1-24-15-6-12(20)14(8-16(15)25-2)22-19(23)10-3-4-21-13-7-18-17(5-11(10)13)26-9-27-18;1-2-4-13(5-3-1)6-7-14-8-9-19-16-11-18-17(10-15(14)16)20-12-21-18;13-11(14)6-1-2-12-8-4-10-9(3-7(6)8)15-5-16-10;1-7-2-3-12-9-5-11-10(4-8(7)9)13-6-14-11;1-6(13)12-8-5-10(15-3)9(14-2)4-7(8)11;1-7(12)11-8-4-5-9(13-2)10(6-8)14-3;1-11-7-3-5(9)6(10)4-8(7)12-2;8-5-1-2-6-7(3-5)10-4-9-6;8-6-7-4-2-1-3-5-7;1-3-4(2)5;1-2(3)4;1-2-3;;;/h5-6,9-12H,7-8,13H2,1-4H3;7-11H,5-6,12H2,1-4H3;3-8H,9H2,1-2H3,(H,22,23);1-11H,12H2;1-4H,5H2,(H,13,14);2-5H,6H2,1H3;4-5H,1-3H3,(H,12,13);4-6H,1-3H3,(H,11,12);3-4H,10H2,1-2H3;1-3H,4,8H2;1-6H;3H,1H2,2H3;1H3,(H,3,4);3H,2H2,1H3;2*1H;/q;;;;;;;;;;;;;;;;+2/p-2/b;;;7-6-
• InChIKey: HLXPRTJTNSHMKW-UGDDMOTDSA-L
• XLogP: 29.25
• TPSA: 634.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 47
• Rotatable Bonds: 29
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3479.92
LogP ≤ 5	29.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;benzaldehyde;1,3-benzodioxol-5-amine;but-3-en-2-one;dichlorozinc;N-(3,4-dimethoxyphenyl)acetamide;20-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;N-[2-(dimethylamino)ethyl]-N-(2-iodo-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide;[1,3]dioxolo[4,5-g]quinoline-8-carboxylic acid;ethanol;2-iodo-4,5-dimethoxyaniline;N-(2-iodo-4,5-dimethoxyphenyl)acetamide;N-(2-iodo-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide;8-methyl-[1,3]dioxolo[4,5-g]quinoline;8-[(Z)-2-phenylethenyl]-[1,3]dioxolo[4,5-g]quinoline?

The IUPAC name of acetic acid;benzaldehyde;1,3-benzodioxol-5-amine;but-3-en-2-one;dichlorozinc;N-(3,4-dimethoxyphenyl)acetamide;20-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;N-[2-(dimethylamino)ethyl]-N-(2-iodo-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide;[1,3]dioxolo[4,5-g]quinoline-8-carboxylic acid;ethanol;2-iodo-4,5-dimethoxyaniline;N-(2-iodo-4,5-dimethoxyphenyl)acetamide;N-(2-iodo-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide;8-methyl-[1,3]dioxolo[4,5-g]quinoline;8-[(Z)-2-phenylethenyl]-[1,3]dioxolo[4,5-g]quinoline (CID 157371309) is acetic acid;benzaldehyde;1,3-benzodioxol-5-amine;but-3-en-2-one;dichlorozinc;N-(3,4-dimethoxyphenyl)acetamide;20-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;N-[2-(dimethylamino)ethyl]-N-(2-iodo-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide;[1,3]dioxolo[4,5-g]quinoline-8-carboxylic acid;ethanol;2-iodo-4,5-dimethoxyaniline;N-(2-iodo-4,5-dimethoxyphenyl)acetamide;N-(2-iodo-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide;8-methyl-[1,3]dioxolo[4,5-g]quinoline;8-[(Z)-2-phenylethenyl]-[1,3]dioxolo[4,5-g]quinoline.

What is the SMILES notation for acetic acid;benzaldehyde;1,3-benzodioxol-5-amine;but-3-en-2-one;dichlorozinc;N-(3,4-dimethoxyphenyl)acetamide;20-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;N-[2-(dimethylamino)ethyl]-N-(2-iodo-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide;[1,3]dioxolo[4,5-g]quinoline-8-carboxylic acid;ethanol;2-iodo-4,5-dimethoxyaniline;N-(2-iodo-4,5-dimethoxyphenyl)acetamide;N-(2-iodo-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide;8-methyl-[1,3]dioxolo[4,5-g]quinoline;8-[(Z)-2-phenylethenyl]-[1,3]dioxolo[4,5-g]quinoline?

The canonical SMILES for acetic acid;benzaldehyde;1,3-benzodioxol-5-amine;but-3-en-2-one;dichlorozinc;N-(3,4-dimethoxyphenyl)acetamide;20-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;N-[2-(dimethylamino)ethyl]-N-(2-iodo-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide;[1,3]dioxolo[4,5-g]quinoline-8-carboxylic acid;ethanol;2-iodo-4,5-dimethoxyaniline;N-(2-iodo-4,5-dimethoxyphenyl)acetamide;N-(2-iodo-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide;8-methyl-[1,3]dioxolo[4,5-g]quinoline;8-[(Z)-2-phenylethenyl]-[1,3]dioxolo[4,5-g]quinoline is C(=C\c1ccnc2cc3c(cc12)OCO3)\c1ccccc1.C=CC(C)=O.CC(=O)O.CCO.COc1cc(I)c(N(CCN(C)C)C(=O)c2ccnc3cc4c(cc23)OCO4)cc1OC.COc1cc(I)c(NC(=O)c2ccnc3cc4c(cc23)OCO4)cc1OC.COc1cc(I)c(NC(C)=O)cc1OC.COc1cc(N)c(I)cc1OC.COc1cc2c3cnc4cc5c(cc4c3c(=O)n(CCN(C)C)c2cc1OC)OCO5.COc1ccc(NC(C)=O)cc1OC.Cc1ccnc2cc3c(cc12)OCO3.Cl[Zn]Cl.Nc1ccc2c(c1)OCO2.O=C(O)c1ccnc2cc3c(cc12)OCO3.O=Cc1ccccc1.

What is the InChIKey of acetic acid;benzaldehyde;1,3-benzodioxol-5-amine;but-3-en-2-one;dichlorozinc;N-(3,4-dimethoxyphenyl)acetamide;20-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;N-[2-(dimethylamino)ethyl]-N-(2-iodo-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide;[1,3]dioxolo[4,5-g]quinoline-8-carboxylic acid;ethanol;2-iodo-4,5-dimethoxyaniline;N-(2-iodo-4,5-dimethoxyphenyl)acetamide;N-(2-iodo-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide;8-methyl-[1,3]dioxolo[4,5-g]quinoline;8-[(Z)-2-phenylethenyl]-[1,3]dioxolo[4,5-g]quinoline?

The InChIKey is HLXPRTJTNSHMKW-UGDDMOTDSA-L. The full InChI is InChI=1S/C23H24IN3O5.C23H23N3O5.C19H15IN2O5.C18H13NO2.C11H7NO4.C11H9NO2.C10H12INO3.C10H13NO3.C8H10INO2.C7H7NO2.C7H6O.C4H6O.C2H4O2.C2H6O.2ClH.Zn/c1-26(2)7-8-27(18-12-20(30-4)19(29-3)10-16(18)24)23(28)14-5-6-25-17-11-22-21(9-15(14)17)31-13-32-22;1-25(2)5-6-26-17-10-19(29-4)18(28-3)7-13(17)15-11-24-16-9-21-20(30-12-31-21)8-14(16)22(15)23(26)27;1-24-15-6-12(20)14(8-16(15)25-2)22-19(23)10-3-4-21-13-7-18-17(5-11(10)13)26-9-27-18;1-2-4-13(5-3-1)6-7-14-8-9-19-16-11-18-17(10-15(14)16)20-12-21-18;13-11(14)6-1-2-12-8-4-10-9(3-7(6)8)15-5-16-10;1-7-2-3-12-9-5-11-10(4-8(7)9)13-6-14-11;1-6(13)12-8-5-10(15-3)9(14-2)4-7(8)11;1-7(12)11-8-4-5-9(13-2)10(6-8)14-3;1-11-7-3-5(9)6(10)4-8(7)12-2;8-5-1-2-6-7(3-5)10-4-9-6;8-6-7-4-2-1-3-5-7;1-3-4(2)5;1-2(3)4;1-2-3;;;/h5-6,9-12H,7-8,13H2,1-4H3;7-11H,5-6,12H2,1-4H3;3-8H,9H2,1-2H3,(H,22,23);1-11H,12H2;1-4H,5H2,(H,13,14);2-5H,6H2,1H3;4-5H,1-3H3,(H,12,13);4-6H,1-3H3,(H,11,12);3-4H,10H2,1-2H3;1-3H,4,8H2;1-6H;3H,1H2,2H3;1H3,(H,3,4);3H,2H2,1H3;2*1H;/q;;;;;;;;;;;;;;;;+2/p-2/b;;;7-6-;;;;;;;;;;;;;.

What are the key properties of acetic acid;benzaldehyde;1,3-benzodioxol-5-amine;but-3-en-2-one;dichlorozinc;N-(3,4-dimethoxyphenyl)acetamide;20-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;N-[2-(dimethylamino)ethyl]-N-(2-iodo-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide;[1,3]dioxolo[4,5-g]quinoline-8-carboxylic acid;ethanol;2-iodo-4,5-dimethoxyaniline;N-(2-iodo-4,5-dimethoxyphenyl)acetamide;N-(2-iodo-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide;8-methyl-[1,3]dioxolo[4,5-g]quinoline;8-[(Z)-2-phenylethenyl]-[1,3]dioxolo[4,5-g]quinoline?

acetic acid;benzaldehyde;1,3-benzodioxol-5-amine;but-3-en-2-one;dichlorozinc;N-(3,4-dimethoxyphenyl)acetamide;20-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;N-[2-(dimethylamino)ethyl]-N-(2-iodo-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide;[1,3]dioxolo[4,5-g]quinoline-8-carboxylic acid;ethanol;2-iodo-4,5-dimethoxyaniline;N-(2-iodo-4,5-dimethoxyphenyl)acetamide;N-(2-iodo-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide;8-methyl-[1,3]dioxolo[4,5-g]quinoline;8-[(Z)-2-phenylethenyl]-[1,3]dioxolo[4,5-g]quinoline has a molecular weight of 3479.92 g/mol, XLogP of 29.25, 29 rotatable bonds, 8 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;benzaldehyde;1,3-benzodioxol-5-amine;but-3-en-2-one;dichlorozinc;N-(3,4-dimethoxyphenyl)acetamide;20-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;N-[2-(dimethylamino)ethyl]-N-(2-iodo-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide;[1,3]dioxolo[4,5-g]quinoline-8-carboxylic acid;ethanol;2-iodo-4,5-dimethoxyaniline;N-(2-iodo-4,5-dimethoxyphenyl)acetamide;N-(2-iodo-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide;8-methyl-[1,3]dioxolo[4,5-g]quinoline;8-[(Z)-2-phenylethenyl]-[1,3]dioxolo[4,5-g]quinoline is sourced from PubChem (CID 157371309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).