acetic acid;1-bromopropane;6-[[2-[(6-carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;propan-1-amine;N-propylacetamide

C85H119BrN18O19 — CID 157128745

About acetic acid;1-bromopropane;6-[[2-[(6-carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;propan-1-amine;N-propylacetamide

acetic acid;1-bromopropane;6-[[2-[(6-carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;propan-1-amine;N-propylacetamide (PubChem CID 157128745) has the molecular formula C85H119BrN18O19 and a molecular weight of 1776.90 g/mol. Its IUPAC name is acetic acid;1-bromopropane;6-[[2-[(6-carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;propan-1-amine;N-propylacetamide.

Molecular Properties

• Compound Name: acetic acid;1-bromopropane;6-[[2-[(6-carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;propan-1-amine;N-propylacetamide
• PubChem CID: 157128745
• Molecular Formula: C85H119BrN18O19
• Molecular Weight: 1776.90 g/mol
• Exact Mass: 1774.81
• IUPAC Name: acetic acid;1-bromopropane;6-[[2-[(6-carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;propan-1-amine;N-propylacetamide
• SMILES: CC(=O)O.CCCBr.CCCN.CCCN(Cc1cccc(C(=O)O)n1)CN(CCC)Cc1cccc(C(=O)O)n1.CCCNC(C)=O.COC(=O)c1cccc(CNCCNCc2cccc(C(=O)OC)n2)n1.COC(=O)c1cccc(CNCNCc2cccc(C(=O)OC)n2)n1.O=C(O)c1cccc(CNCCNCc2cccc(C(=O)O)n2)n1
• InChI: InChI=1S/C21H28N4O4.C18H22N4O4.C17H20N4O4.C16H18N4O4.C5H11NO.C3H7Br.C3H9N.C2H4O2/c1-3-11-24(13-16-7-5-9-18(22-16)20(26)27)15-25(12-4-2)14-17-8-6-10-19(23-17)21(28)29;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;1-24-16(22)14-7-3-5-12(20-14)9-18-11-19-10-13-6-4-8-15(21-13)17(23)25-2;21-15(22)13-5-1-3-11(19-13)9-17-7-8-18-10-12-4-2-6-14(20-12)16(23)24;1-3-4-6-5(2)7;2*1-2-3-4;1-2(3)4/h5-10H,3-4,11-15H2,1-2H3,(H,26,27)(H,28,29);3-8,19-20H,9-12H2,1-2H3;3-8,18-19H,9-11H2,1-2H3;1-6,17-18H,7-10H2,(H,21,22)(H,23,24);3-4H2,1-2H3,(H,6,7);2-3H2,1H3;2-4H2,1H3;1H3,(H,3,4)
• InChIKey: XLCGIHXAONKUSF-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 528.60 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 31
• Rotatable Bonds: 42
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1776.90
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-bromopropane;6-[[2-[(6-carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;propan-1-amine;N-propylacetamide?

The IUPAC name of acetic acid;1-bromopropane;6-[[2-[(6-carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;propan-1-amine;N-propylacetamide (CID 157128745) is acetic acid;1-bromopropane;6-[[2-[(6-carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;propan-1-amine;N-propylacetamide.

What is the SMILES notation for acetic acid;1-bromopropane;6-[[2-[(6-carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;propan-1-amine;N-propylacetamide?

The canonical SMILES for acetic acid;1-bromopropane;6-[[2-[(6-carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;propan-1-amine;N-propylacetamide is CC(=O)O.CCCBr.CCCN.CCCN(Cc1cccc(C(=O)O)n1)CN(CCC)Cc1cccc(C(=O)O)n1.CCCNC(C)=O.COC(=O)c1cccc(CNCCNCc2cccc(C(=O)OC)n2)n1.COC(=O)c1cccc(CNCNCc2cccc(C(=O)OC)n2)n1.O=C(O)c1cccc(CNCCNCc2cccc(C(=O)O)n2)n1.

What is the InChIKey of acetic acid;1-bromopropane;6-[[2-[(6-carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;propan-1-amine;N-propylacetamide?

The InChIKey is XLCGIHXAONKUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4.C18H22N4O4.C17H20N4O4.C16H18N4O4.C5H11NO.C3H7Br.C3H9N.C2H4O2/c1-3-11-24(13-16-7-5-9-18(22-16)20(26)27)15-25(12-4-2)14-17-8-6-10-19(23-17)21(28)29;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;1-24-16(22)14-7-3-5-12(20-14)9-18-11-19-10-13-6-4-8-15(21-13)17(23)25-2;21-15(22)13-5-1-3-11(19-13)9-17-7-8-18-10-12-4-2-6-14(20-12)16(23)24;1-3-4-6-5(2)7;2*1-2-3-4;1-2(3)4/h5-10H,3-4,11-15H2,1-2H3,(H,26,27)(H,28,29);3-8,19-20H,9-12H2,1-2H3;3-8,18-19H,9-11H2,1-2H3;1-6,17-18H,7-10H2,(H,21,22)(H,23,24);3-4H2,1-2H3,(H,6,7);2-3H2,1H3;2-4H2,1H3;1H3,(H,3,4).

What are the key properties of acetic acid;1-bromopropane;6-[[2-[(6-carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;propan-1-amine;N-propylacetamide?

acetic acid;1-bromopropane;6-[[2-[(6-carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;propan-1-amine;N-propylacetamide has a molecular weight of 1776.90 g/mol, XLogP of 8.29, 42 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;1-bromopropane;6-[[2-[(6-carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;propan-1-amine;N-propylacetamide is sourced from PubChem (CID 157128745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).