bis(N'-(2-aminoethyl)ethane-1,2-diamine);(3-aminophenyl)-(4-methoxyphenyl)methanol;anisole;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;2-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone;N-[3-[hydroxy-(4-methoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;(4-methoxyphenyl)-(3-nitrophenyl)methanone;3-nitrobenzoic acid;thionyl dichloride;trichloroalumane

C123H135AlCl5N21O19S — CID 159602105

About bis(N'-(2-aminoethyl)ethane-1,2-diamine);(3-aminophenyl)-(4-methoxyphenyl)methanol;anisole;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;2-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone;N-[3-[hydroxy-(4-methoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;(4-methoxyphenyl)-(3-nitrophenyl)methanone;3-nitrobenzoic acid;thionyl dichloride;trichloroalumane

bis(N'-(2-aminoethyl)ethane-1,2-diamine);(3-aminophenyl)-(4-methoxyphenyl)methanol;anisole;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;2-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone;N-[3-[hydroxy-(4-methoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;(4-methoxyphenyl)-(3-nitrophenyl)methanone;3-nitrobenzoic acid;thionyl dichloride;trichloroalumane (PubChem CID 159602105) has the molecular formula C123H135AlCl5N21O19S and a molecular weight of 2447.87 g/mol. Its IUPAC name is bis(N'-(2-aminoethyl)ethane-1,2-diamine);(3-aminophenyl)-(4-methoxyphenyl)methanol;anisole;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;2-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone;N-[3-[hydroxy-(4-methoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;(4-methoxyphenyl)-(3-nitrophenyl)methanone;3-nitrobenzoic acid;thionyl dichloride;trichloroalumane.

Molecular Properties

• Compound Name: bis(N'-(2-aminoethyl)ethane-1,2-diamine);(3-aminophenyl)-(4-methoxyphenyl)methanol;anisole;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;2-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone;N-[3-[hydroxy-(4-methoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;(4-methoxyphenyl)-(3-nitrophenyl)methanone;3-nitrobenzoic acid;thionyl dichloride;trichloroalumane
• PubChem CID: 159602105
• Molecular Formula: C123H135AlCl5N21O19S
• Molecular Weight: 2447.87 g/mol
• Exact Mass: 2443.82
• IUPAC Name: bis(N'-(2-aminoethyl)ethane-1,2-diamine);(3-aminophenyl)-(4-methoxyphenyl)methanol;anisole;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;2-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone;N-[3-[hydroxy-(4-methoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;(4-methoxyphenyl)-(3-nitrophenyl)methanone;3-nitrobenzoic acid;thionyl dichloride;trichloroalumane
• SMILES: COc1ccc(C(=O)c2cccc([N+](=O)[O-])c2)cc1.COc1ccc(C(O)c2cccc(N)c2)cc1.COc1ccccc1.Cc1cc(C(=O)O)n(-c2cccc(C#N)c2)n1.Cl[Al](Cl)Cl.NCC1CC1.NCCNCCN.NCCNCCN.O=C(O)c1cccc([N+](=O)[O-])c1.O=S(Cl)Cl.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Cc2cccc(C(NCC3CC3)c3ccc(OC)cc3)c2)c1.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(O)c3ccc(OC)cc3)c2)c1
• InChI: InChI=1S/C31H30N4O2.C26H22N4O3.C14H11NO4.C14H15NO2.C12H9N3O2.C7H5NO4.C7H8O.2C4H13N3.C4H9N.Al.Cl2OS.3ClH/c1-21-16-29(35(34-21)27-9-5-8-26(19-27)32-2)30(36)18-23-6-4-7-25(17-23)31(33-20-22-10-11-22)24-12-14-28(37-3)15-13-24;1-17-14-24(30(29-17)22-9-5-7-20(16-22)27-2)26(32)28-21-8-4-6-19(15-21)25(31)18-10-12-23(33-3)13-11-18;1-19-13-7-5-10(6-8-13)14(16)11-3-2-4-12(9-11)15(17)18;1-17-13-7-5-10(6-8-13)14(16)11-3-2-4-12(15)9-11;1-8-5-11(12(16)17)15(14-8)10-4-2-3-9(6-10)7-13;9-7(10)5-2-1-3-6(4-5)8(11)12;1-8-7-5-3-2-4-6-7;2*5-1-3-7-4-2-6;5-3-4-1-2-4;;1-4(2)3;;;/h4-9,12-17,19,22,31,33H,10-11,18,20H2,1,3H3;4-16,25,31H,1,3H3,(H,28,32);2-9H,1H3;2-9,14,16H,15H2,1H3;2-6H,1H3,(H,16,17);1-4H,(H,9,10);2-6H,1H3;2*7H,1-6H2;4H,1-3,5H2;;;3*1H/q;;;;;;;;;;+3;;;;/p-3
• InChIKey: MLPMIYFCSHZKAO-UHFFFAOYSA-K
• XLogP: 21.33
• TPSA: 605.98 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 33
• Rotatable Bonds: 37
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2447.87
LogP ≤ 5	21.33
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(N'-(2-aminoethyl)ethane-1,2-diamine);(3-aminophenyl)-(4-methoxyphenyl)methanol;anisole;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;2-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone;N-[3-[hydroxy-(4-methoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;(4-methoxyphenyl)-(3-nitrophenyl)methanone;3-nitrobenzoic acid;thionyl dichloride;trichloroalumane?

The IUPAC name of bis(N'-(2-aminoethyl)ethane-1,2-diamine);(3-aminophenyl)-(4-methoxyphenyl)methanol;anisole;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;2-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone;N-[3-[hydroxy-(4-methoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;(4-methoxyphenyl)-(3-nitrophenyl)methanone;3-nitrobenzoic acid;thionyl dichloride;trichloroalumane (CID 159602105) is bis(N'-(2-aminoethyl)ethane-1,2-diamine);(3-aminophenyl)-(4-methoxyphenyl)methanol;anisole;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;2-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone;N-[3-[hydroxy-(4-methoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;(4-methoxyphenyl)-(3-nitrophenyl)methanone;3-nitrobenzoic acid;thionyl dichloride;trichloroalumane.

What is the SMILES notation for bis(N'-(2-aminoethyl)ethane-1,2-diamine);(3-aminophenyl)-(4-methoxyphenyl)methanol;anisole;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;2-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone;N-[3-[hydroxy-(4-methoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;(4-methoxyphenyl)-(3-nitrophenyl)methanone;3-nitrobenzoic acid;thionyl dichloride;trichloroalumane?

The canonical SMILES for bis(N'-(2-aminoethyl)ethane-1,2-diamine);(3-aminophenyl)-(4-methoxyphenyl)methanol;anisole;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;2-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone;N-[3-[hydroxy-(4-methoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;(4-methoxyphenyl)-(3-nitrophenyl)methanone;3-nitrobenzoic acid;thionyl dichloride;trichloroalumane is COc1ccc(C(=O)c2cccc([N+](=O)[O-])c2)cc1.COc1ccc(C(O)c2cccc(N)c2)cc1.COc1ccccc1.Cc1cc(C(=O)O)n(-c2cccc(C#N)c2)n1.Cl[Al](Cl)Cl.NCC1CC1.NCCNCCN.NCCNCCN.O=C(O)c1cccc([N+](=O)[O-])c1.O=S(Cl)Cl.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Cc2cccc(C(NCC3CC3)c3ccc(OC)cc3)c2)c1.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(O)c3ccc(OC)cc3)c2)c1.

What is the InChIKey of bis(N'-(2-aminoethyl)ethane-1,2-diamine);(3-aminophenyl)-(4-methoxyphenyl)methanol;anisole;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;2-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone;N-[3-[hydroxy-(4-methoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;(4-methoxyphenyl)-(3-nitrophenyl)methanone;3-nitrobenzoic acid;thionyl dichloride;trichloroalumane?

The InChIKey is MLPMIYFCSHZKAO-UHFFFAOYSA-K. The full InChI is InChI=1S/C31H30N4O2.C26H22N4O3.C14H11NO4.C14H15NO2.C12H9N3O2.C7H5NO4.C7H8O.2C4H13N3.C4H9N.Al.Cl2OS.3ClH/c1-21-16-29(35(34-21)27-9-5-8-26(19-27)32-2)30(36)18-23-6-4-7-25(17-23)31(33-20-22-10-11-22)24-12-14-28(37-3)15-13-24;1-17-14-24(30(29-17)22-9-5-7-20(16-22)27-2)26(32)28-21-8-4-6-19(15-21)25(31)18-10-12-23(33-3)13-11-18;1-19-13-7-5-10(6-8-13)14(16)11-3-2-4-12(9-11)15(17)18;1-17-13-7-5-10(6-8-13)14(16)11-3-2-4-12(15)9-11;1-8-5-11(12(16)17)15(14-8)10-4-2-3-9(6-10)7-13;9-7(10)5-2-1-3-6(4-5)8(11)12;1-8-7-5-3-2-4-6-7;2*5-1-3-7-4-2-6;5-3-4-1-2-4;;1-4(2)3;;;/h4-9,12-17,19,22,31,33H,10-11,18,20H2,1,3H3;4-16,25,31H,1,3H3,(H,28,32);2-9H,1H3;2-9,14,16H,15H2,1H3;2-6H,1H3,(H,16,17);1-4H,(H,9,10);2-6H,1H3;2*7H,1-6H2;4H,1-3,5H2;;;3*1H/q;;;;;;;;;;+3;;;;/p-3.

What are the key properties of bis(N'-(2-aminoethyl)ethane-1,2-diamine);(3-aminophenyl)-(4-methoxyphenyl)methanol;anisole;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;2-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone;N-[3-[hydroxy-(4-methoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;(4-methoxyphenyl)-(3-nitrophenyl)methanone;3-nitrobenzoic acid;thionyl dichloride;trichloroalumane?

bis(N'-(2-aminoethyl)ethane-1,2-diamine);(3-aminophenyl)-(4-methoxyphenyl)methanol;anisole;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;2-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone;N-[3-[hydroxy-(4-methoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;(4-methoxyphenyl)-(3-nitrophenyl)methanone;3-nitrobenzoic acid;thionyl dichloride;trichloroalumane has a molecular weight of 2447.87 g/mol, XLogP of 21.33, 37 rotatable bonds, 14 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N'-(2-aminoethyl)ethane-1,2-diamine);(3-aminophenyl)-(4-methoxyphenyl)methanol;anisole;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;2-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone;N-[3-[hydroxy-(4-methoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;(4-methoxyphenyl)-(3-nitrophenyl)methanone;3-nitrobenzoic acid;thionyl dichloride;trichloroalumane is sourced from PubChem (CID 159602105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).