6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid;methyl 3-formylbenzoate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylate;3-(4-nitrophenyl)propane-1,2-diamine

C98H103N19O25 — CID 158160222

About 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid;methyl 3-formylbenzoate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylate;3-(4-nitrophenyl)propane-1,2-diamine

6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid;methyl 3-formylbenzoate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylate;3-(4-nitrophenyl)propane-1,2-diamine (PubChem CID 158160222) has the molecular formula C98H103N19O25 and a molecular weight of 1947.01 g/mol. Its IUPAC name is 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid;methyl 3-formylbenzoate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylate;3-(4-nitrophenyl)propane-1,2-diamine.

Molecular Properties

• Compound Name: 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid;methyl 3-formylbenzoate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylate;3-(4-nitrophenyl)propane-1,2-diamine
• PubChem CID: 158160222
• Molecular Formula: C98H103N19O25
• Molecular Weight: 1947.01 g/mol
• Exact Mass: 1945.74
• IUPAC Name: 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid;methyl 3-formylbenzoate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylate;3-(4-nitrophenyl)propane-1,2-diamine
• SMILES: COC(=O)c1cccc(C=O)c1.COC(=O)c1cccc(CN(CCN(Cc2ccc([N+](=O)[O-])cc2)Cc2cccc(C(=O)OC)n2)Cc2ccc([N+](=O)[O-])cc2)n1.COC(=O)c1cccc(CNCCNCc2cccc(C(=O)OC)n2)n1.NCC(N)Cc1ccc([N+](=O)[O-])cc1.O=C(O)c1cccc(CN(CCN(Cc2ccc([N+](=O)[O-])cc2)Cc2cccc(C(=O)O)n2)Cc2ccc([N+](=O)[O-])cc2)n1
• InChI: InChI=1S/C32H32N6O8.C30H28N6O8.C18H22N4O4.C9H13N3O2.C9H8O3/c1-45-31(39)29-7-3-5-25(33-29)21-35(19-23-9-13-27(14-10-23)37(41)42)17-18-36(20-24-11-15-28(16-12-24)38(43)44)22-26-6-4-8-30(34-26)32(40)46-2;37-29(38)27-5-1-3-23(31-27)19-33(17-21-7-11-25(12-8-21)35(41)42)15-16-34(18-22-9-13-26(14-10-22)36(43)44)20-24-4-2-6-28(32-24)30(39)40;1-25-17(23)15-7-3-5-13(21-15)11-19-9-10-20-12-14-6-4-8-16(22-14)18(24)26-2;10-6-8(11)5-7-1-3-9(4-2-7)12(13)14;1-12-9(11)8-4-2-3-7(5-8)6-10/h3-16H,17-22H2,1-2H3;1-14H,15-20H2,(H,37,38)(H,39,40);3-8,19-20H,9-12H2,1-2H3;1-4,8H,5-6,10-11H2;2-6H,1H3
• InChIKey: FWEFPUJOLMPSNC-UHFFFAOYSA-N
• XLogP: 11.60
• TPSA: 605.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 37
• Rotatable Bonds: 45
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1947.01
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid;methyl 3-formylbenzoate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylate;3-(4-nitrophenyl)propane-1,2-diamine?

The IUPAC name of 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid;methyl 3-formylbenzoate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylate;3-(4-nitrophenyl)propane-1,2-diamine (CID 158160222) is 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid;methyl 3-formylbenzoate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylate;3-(4-nitrophenyl)propane-1,2-diamine.

What is the SMILES notation for 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid;methyl 3-formylbenzoate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylate;3-(4-nitrophenyl)propane-1,2-diamine?

The canonical SMILES for 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid;methyl 3-formylbenzoate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylate;3-(4-nitrophenyl)propane-1,2-diamine is COC(=O)c1cccc(C=O)c1.COC(=O)c1cccc(CN(CCN(Cc2ccc([N+](=O)[O-])cc2)Cc2cccc(C(=O)OC)n2)Cc2ccc([N+](=O)[O-])cc2)n1.COC(=O)c1cccc(CNCCNCc2cccc(C(=O)OC)n2)n1.NCC(N)Cc1ccc([N+](=O)[O-])cc1.O=C(O)c1cccc(CN(CCN(Cc2ccc([N+](=O)[O-])cc2)Cc2cccc(C(=O)O)n2)Cc2ccc([N+](=O)[O-])cc2)n1.

What is the InChIKey of 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid;methyl 3-formylbenzoate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylate;3-(4-nitrophenyl)propane-1,2-diamine?

The InChIKey is FWEFPUJOLMPSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O8.C30H28N6O8.C18H22N4O4.C9H13N3O2.C9H8O3/c1-45-31(39)29-7-3-5-25(33-29)21-35(19-23-9-13-27(14-10-23)37(41)42)17-18-36(20-24-11-15-28(16-12-24)38(43)44)22-26-6-4-8-30(34-26)32(40)46-2;37-29(38)27-5-1-3-23(31-27)19-33(17-21-7-11-25(12-8-21)35(41)42)15-16-34(18-22-9-13-26(14-10-22)36(43)44)20-24-4-2-6-28(32-24)30(39)40;1-25-17(23)15-7-3-5-13(21-15)11-19-9-10-20-12-14-6-4-8-16(22-14)18(24)26-2;10-6-8(11)5-7-1-3-9(4-2-7)12(13)14;1-12-9(11)8-4-2-3-7(5-8)6-10/h3-16H,17-22H2,1-2H3;1-14H,15-20H2,(H,37,38)(H,39,40);3-8,19-20H,9-12H2,1-2H3;1-4,8H,5-6,10-11H2;2-6H,1H3.

What are the key properties of 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid;methyl 3-formylbenzoate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylate;3-(4-nitrophenyl)propane-1,2-diamine?

6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid;methyl 3-formylbenzoate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylate;3-(4-nitrophenyl)propane-1,2-diamine has a molecular weight of 1947.01 g/mol, XLogP of 11.60, 45 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid;methyl 3-formylbenzoate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylate;3-(4-nitrophenyl)propane-1,2-diamine is sourced from PubChem (CID 158160222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).