acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;4-[(3-aminophenyl)-hydroxymethyl]benzenesulfonamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;deuterio-oxo-phosphanylphosphanium;2,2-dimethylpropanoyl 2,2-dimethylpropanoate;N-[3-[hydroxy-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;4-(3-nitrobenzoyl)benzenesulfonamide;(3-nitrophenyl)boronic acid;tris(palladium);(4-sulfamoylphenyl) formate;thionyl dichloride;hydrofluoride

C106H135BCl2FN18O39P2Pd3S5+ — CID 158989683

About acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;4-[(3-aminophenyl)-hydroxymethyl]benzenesulfonamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;deuterio-oxo-phosphanylphosphanium;2,2-dimethylpropanoyl 2,2-dimethylpropanoate;N-[3-[hydroxy-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;4-(3-nitrobenzoyl)benzenesulfonamide;(3-nitrophenyl)boronic acid;tris(palladium);(4-sulfamoylphenyl) formate;thionyl dichloride;hydrofluoride

acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;4-[(3-aminophenyl)-hydroxymethyl]benzenesulfonamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;deuterio-oxo-phosphanylphosphanium;2,2-dimethylpropanoyl 2,2-dimethylpropanoate;N-[3-[hydroxy-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;4-(3-nitrobenzoyl)benzenesulfonamide;(3-nitrophenyl)boronic acid;tris(palladium);(4-sulfamoylphenyl) formate;thionyl dichloride;hydrofluoride (PubChem CID 158989683) has the molecular formula C106H135BCl2FN18O39P2Pd3S5+ and a molecular weight of 2928.60 g/mol. Its IUPAC name is acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;4-[(3-aminophenyl)-hydroxymethyl]benzenesulfonamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;deuterio-oxo-phosphanylphosphanium;2,2-dimethylpropanoyl 2,2-dimethylpropanoate;N-[3-[hydroxy-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;4-(3-nitrobenzoyl)benzenesulfonamide;(3-nitrophenyl)boronic acid;tris(palladium);(4-sulfamoylphenyl) formate;thionyl dichloride;hydrofluoride.

Molecular Properties

• Compound Name: acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;4-[(3-aminophenyl)-hydroxymethyl]benzenesulfonamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;deuterio-oxo-phosphanylphosphanium;2,2-dimethylpropanoyl 2,2-dimethylpropanoate;N-[3-[hydroxy-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;4-(3-nitrobenzoyl)benzenesulfonamide;(3-nitrophenyl)boronic acid;tris(palladium);(4-sulfamoylphenyl) formate;thionyl dichloride;hydrofluoride
• PubChem CID: 158989683
• Molecular Formula: C106H135BCl2FN18O39P2Pd3S5+
• Molecular Weight: 2928.60 g/mol
• Exact Mass: 2924.38
• IUPAC Name: acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;4-[(3-aminophenyl)-hydroxymethyl]benzenesulfonamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;deuterio-oxo-phosphanylphosphanium;2,2-dimethylpropanoyl 2,2-dimethylpropanoate;N-[3-[hydroxy-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;4-(3-nitrobenzoyl)benzenesulfonamide;(3-nitrophenyl)boronic acid;tris(palladium);(4-sulfamoylphenyl) formate;thionyl dichloride;hydrofluoride
• SMILES: CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(C)(C)C(=O)OC(=O)C(C)(C)C.Cc1cc(C(=O)O)n(-c2cccc(C#N)c2)n1.F.NCC1CC1.NCCNCCN.NS(=O)(=O)c1ccc(C(=O)c2cccc([N+](=O)[O-])c2)cc1.NS(=O)(=O)c1ccc(OC=O)cc1.Nc1cccc(C(O)c2ccc(S(N)(=O)=O)cc2)c1.O=S(Cl)Cl.O=[N+]([O-])c1cccc(B(O)O)c1.[2H][P+](=O)P.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(O)c3ccc(S(N)(=O)=O)cc3)c2)c1.[Pd].[Pd].[Pd]
• InChI: InChI=1S/C25H21N5O4S.C13H10N2O5S.C13H14N2O3S.C12H9N3O2.C10H18O3.C7H7NO4S.C6H6BNO4.C4H13N3.C4H9N.6C2H4O2.Cl2OS.FH.H2OP2.3Pd/c1-16-13-23(30(29-16)21-8-4-6-19(15-21)27-2)25(32)28-20-7-3-5-18(14-20)24(31)17-9-11-22(12-10-17)35(26,33)34;14-21(19,20)12-6-4-9(5-7-12)13(16)10-2-1-3-11(8-10)15(17)18;14-11-3-1-2-10(8-11)13(16)9-4-6-12(7-5-9)19(15,17)18;1-8-5-11(12(16)17)15(14-8)10-4-2-3-9(6-10)7-13;1-9(2,3)7(11)13-8(12)10(4,5)6;8-13(10,11)7-3-1-6(2-4-7)12-5-9;9-7(10)5-2-1-3-6(4-5)8(11)12;5-1-3-7-4-2-6;5-3-4-1-2-4;6*1-2(3)4;1-4(2)3;;1-3-2;;;/h3-15,24,31H,1H3,(H,28,32)(H2,26,33,34);1-8H,(H2,14,19,20);1-8,13,16H,14H2,(H2,15,17,18);2-6H,1H3,(H,16,17);1-6H3;1-5H,(H2,8,10,11);1-4,9-10H;7H,1-6H2;4H,1-3,5H2;6*1H3,(H,3,4);;1H;2H2;;;/p+1/i/hD
• InChIKey: HULIUNITDSYREN-DYCDLGHISA-O
• XLogP: 10.61
• TPSA: 998.82 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 42
• Rotatable Bonds: 25
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2928.60
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;4-[(3-aminophenyl)-hydroxymethyl]benzenesulfonamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;deuterio-oxo-phosphanylphosphanium;2,2-dimethylpropanoyl 2,2-dimethylpropanoate;N-[3-[hydroxy-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;4-(3-nitrobenzoyl)benzenesulfonamide;(3-nitrophenyl)boronic acid;tris(palladium);(4-sulfamoylphenyl) formate;thionyl dichloride;hydrofluoride?

The IUPAC name of acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;4-[(3-aminophenyl)-hydroxymethyl]benzenesulfonamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;deuterio-oxo-phosphanylphosphanium;2,2-dimethylpropanoyl 2,2-dimethylpropanoate;N-[3-[hydroxy-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;4-(3-nitrobenzoyl)benzenesulfonamide;(3-nitrophenyl)boronic acid;tris(palladium);(4-sulfamoylphenyl) formate;thionyl dichloride;hydrofluoride (CID 158989683) is acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;4-[(3-aminophenyl)-hydroxymethyl]benzenesulfonamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;deuterio-oxo-phosphanylphosphanium;2,2-dimethylpropanoyl 2,2-dimethylpropanoate;N-[3-[hydroxy-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;4-(3-nitrobenzoyl)benzenesulfonamide;(3-nitrophenyl)boronic acid;tris(palladium);(4-sulfamoylphenyl) formate;thionyl dichloride;hydrofluoride.

What is the SMILES notation for acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;4-[(3-aminophenyl)-hydroxymethyl]benzenesulfonamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;deuterio-oxo-phosphanylphosphanium;2,2-dimethylpropanoyl 2,2-dimethylpropanoate;N-[3-[hydroxy-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;4-(3-nitrobenzoyl)benzenesulfonamide;(3-nitrophenyl)boronic acid;tris(palladium);(4-sulfamoylphenyl) formate;thionyl dichloride;hydrofluoride?

The canonical SMILES for acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;4-[(3-aminophenyl)-hydroxymethyl]benzenesulfonamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;deuterio-oxo-phosphanylphosphanium;2,2-dimethylpropanoyl 2,2-dimethylpropanoate;N-[3-[hydroxy-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;4-(3-nitrobenzoyl)benzenesulfonamide;(3-nitrophenyl)boronic acid;tris(palladium);(4-sulfamoylphenyl) formate;thionyl dichloride;hydrofluoride is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(C)(C)C(=O)OC(=O)C(C)(C)C.Cc1cc(C(=O)O)n(-c2cccc(C#N)c2)n1.F.NCC1CC1.NCCNCCN.NS(=O)(=O)c1ccc(C(=O)c2cccc([N+](=O)[O-])c2)cc1.NS(=O)(=O)c1ccc(OC=O)cc1.Nc1cccc(C(O)c2ccc(S(N)(=O)=O)cc2)c1.O=S(Cl)Cl.O=[N+]([O-])c1cccc(B(O)O)c1.[2H][P+](=O)P.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(O)c3ccc(S(N)(=O)=O)cc3)c2)c1.[Pd].[Pd].[Pd].

What is the InChIKey of acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;4-[(3-aminophenyl)-hydroxymethyl]benzenesulfonamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;deuterio-oxo-phosphanylphosphanium;2,2-dimethylpropanoyl 2,2-dimethylpropanoate;N-[3-[hydroxy-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;4-(3-nitrobenzoyl)benzenesulfonamide;(3-nitrophenyl)boronic acid;tris(palladium);(4-sulfamoylphenyl) formate;thionyl dichloride;hydrofluoride?

The InChIKey is HULIUNITDSYREN-DYCDLGHISA-O. The full InChI is InChI=1S/C25H21N5O4S.C13H10N2O5S.C13H14N2O3S.C12H9N3O2.C10H18O3.C7H7NO4S.C6H6BNO4.C4H13N3.C4H9N.6C2H4O2.Cl2OS.FH.H2OP2.3Pd/c1-16-13-23(30(29-16)21-8-4-6-19(15-21)27-2)25(32)28-20-7-3-5-18(14-20)24(31)17-9-11-22(12-10-17)35(26,33)34;14-21(19,20)12-6-4-9(5-7-12)13(16)10-2-1-3-11(8-10)15(17)18;14-11-3-1-2-10(8-11)13(16)9-4-6-12(7-5-9)19(15,17)18;1-8-5-11(12(16)17)15(14-8)10-4-2-3-9(6-10)7-13;1-9(2,3)7(11)13-8(12)10(4,5)6;8-13(10,11)7-3-1-6(2-4-7)12-5-9;9-7(10)5-2-1-3-6(4-5)8(11)12;5-1-3-7-4-2-6;5-3-4-1-2-4;6*1-2(3)4;1-4(2)3;;1-3-2;;;/h3-15,24,31H,1H3,(H,28,32)(H2,26,33,34);1-8H,(H2,14,19,20);1-8,13,16H,14H2,(H2,15,17,18);2-6H,1H3,(H,16,17);1-6H3;1-5H,(H2,8,10,11);1-4,9-10H;7H,1-6H2;4H,1-3,5H2;6*1H3,(H,3,4);;1H;2H2;;;/p+1/i/hD.

What are the key properties of acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;4-[(3-aminophenyl)-hydroxymethyl]benzenesulfonamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;deuterio-oxo-phosphanylphosphanium;2,2-dimethylpropanoyl 2,2-dimethylpropanoate;N-[3-[hydroxy-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;4-(3-nitrobenzoyl)benzenesulfonamide;(3-nitrophenyl)boronic acid;tris(palladium);(4-sulfamoylphenyl) formate;thionyl dichloride;hydrofluoride?

acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;4-[(3-aminophenyl)-hydroxymethyl]benzenesulfonamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;deuterio-oxo-phosphanylphosphanium;2,2-dimethylpropanoyl 2,2-dimethylpropanoate;N-[3-[hydroxy-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;4-(3-nitrobenzoyl)benzenesulfonamide;(3-nitrophenyl)boronic acid;tris(palladium);(4-sulfamoylphenyl) formate;thionyl dichloride;hydrofluoride has a molecular weight of 2928.60 g/mol, XLogP of 10.61, 25 rotatable bonds, 21 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;4-[(3-aminophenyl)-hydroxymethyl]benzenesulfonamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;deuterio-oxo-phosphanylphosphanium;2,2-dimethylpropanoyl 2,2-dimethylpropanoate;N-[3-[hydroxy-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;4-(3-nitrobenzoyl)benzenesulfonamide;(3-nitrophenyl)boronic acid;tris(palladium);(4-sulfamoylphenyl) formate;thionyl dichloride;hydrofluoride is sourced from PubChem (CID 158989683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).