N-(2-aminoethyl)pyridine-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate;hydron;[(4E,6Z,8S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[2-(pyridine-3-carbonylamino)ethylamino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane;pyridine-3-carbonyl chloride;pyridine-3-carboxylic acid;thionyl dichloride;hydrochloride

C77H108Cl4N15O19S+ — CID 158784108

About N-(2-aminoethyl)pyridine-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate;hydron;[(4E,6Z,8S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[2-(pyridine-3-carbonylamino)ethylamino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane;pyridine-3-carbonyl chloride;pyridine-3-carboxylic acid;thionyl dichloride;hydrochloride

N-(2-aminoethyl)pyridine-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate;hydron;[(4E,6Z,8S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[2-(pyridine-3-carbonylamino)ethylamino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane;pyridine-3-carbonyl chloride;pyridine-3-carboxylic acid;thionyl dichloride;hydrochloride (PubChem CID 158784108) has the molecular formula C77H108Cl4N15O19S+ and a molecular weight of 1721.68 g/mol. Its IUPAC name is N-(2-aminoethyl)pyridine-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate;hydron;[(4E,6Z,8S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[2-(pyridine-3-carbonylamino)ethylamino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane;pyridine-3-carbonyl chloride;pyridine-3-carboxylic acid;thionyl dichloride;hydrochloride.

Molecular Properties

• Compound Name: N-(2-aminoethyl)pyridine-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate;hydron;[(4E,6Z,8S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[2-(pyridine-3-carbonylamino)ethylamino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane;pyridine-3-carbonyl chloride;pyridine-3-carboxylic acid;thionyl dichloride;hydrochloride
• PubChem CID: 158784108
• Molecular Formula: C77H108Cl4N15O19S+
• Molecular Weight: 1721.68 g/mol
• Exact Mass: 1718.64
• IUPAC Name: N-(2-aminoethyl)pyridine-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate;hydron;[(4E,6Z,8S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[2-(pyridine-3-carbonylamino)ethylamino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane;pyridine-3-carbonyl chloride;pyridine-3-carboxylic acid;thionyl dichloride;hydrochloride
• SMILES: C.CC(C)(C)OC(=O)NCCN.CC(C)(C)OC(=O)NCCNC(=O)c1cccnc1.CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCNC(=O)c3cccnc3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)C1OC(N)=O)C2=O.Cl.NCCNC(=O)c1cccnc1.O=C(Cl)c1cccnc1.O=C(O)c1cccnc1.O=S(Cl)Cl.[H+]
• InChI: InChI=1S/C36H47N5O9.C13H19N3O3.C8H11N3O.C7H16N2O2.C6H4ClNO.C6H5NO2.CH4.Cl2OS.ClH/c1-20-15-25-30(39-13-14-40-35(46)24-10-8-12-38-19-24)27(42)18-26(32(25)44)41-34(45)21(2)9-7-11-28(48-5)33(50-36(37)47)23(4)17-22(3)31(43)29(16-20)49-6;1-13(2,3)19-12(18)16-8-7-15-11(17)10-5-4-6-14-9-10;9-3-5-11-8(12)7-2-1-4-10-6-7;1-7(2,3)11-6(10)9-5-4-8;7-6(9)5-2-1-3-8-4-5;8-6(9)5-2-1-3-7-4-5;;1-4(2)3;/h7-12,17-20,22,28-29,31,33,39,43H,13-16H2,1-6H3,(H2,37,47)(H,40,46)(H,41,45);4-6,9H,7-8H2,1-3H3,(H,15,17)(H,16,18);1-2,4,6H,3,5,9H2,(H,11,12);4-5,8H2,1-3H3,(H,9,10);1-4H;1-4H,(H,8,9);1H4;;1H/p+1/b11-7-,21-9+,23-17+;;;;;;;;/t20-,22+,28+,29+,31-,33?;;;;;;;;/m1......../s1
• InChIKey: VOSFPPQMQMXDFU-JKIGQFQWSA-O
• XLogP: 8.21
• TPSA: 518.17 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1721.68
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)pyridine-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate;hydron;[(4E,6Z,8S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[2-(pyridine-3-carbonylamino)ethylamino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane;pyridine-3-carbonyl chloride;pyridine-3-carboxylic acid;thionyl dichloride;hydrochloride?

The IUPAC name of N-(2-aminoethyl)pyridine-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate;hydron;[(4E,6Z,8S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[2-(pyridine-3-carbonylamino)ethylamino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane;pyridine-3-carbonyl chloride;pyridine-3-carboxylic acid;thionyl dichloride;hydrochloride (CID 158784108) is N-(2-aminoethyl)pyridine-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate;hydron;[(4E,6Z,8S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[2-(pyridine-3-carbonylamino)ethylamino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane;pyridine-3-carbonyl chloride;pyridine-3-carboxylic acid;thionyl dichloride;hydrochloride.

What is the SMILES notation for N-(2-aminoethyl)pyridine-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate;hydron;[(4E,6Z,8S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[2-(pyridine-3-carbonylamino)ethylamino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane;pyridine-3-carbonyl chloride;pyridine-3-carboxylic acid;thionyl dichloride;hydrochloride?

The canonical SMILES for N-(2-aminoethyl)pyridine-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate;hydron;[(4E,6Z,8S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[2-(pyridine-3-carbonylamino)ethylamino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane;pyridine-3-carbonyl chloride;pyridine-3-carboxylic acid;thionyl dichloride;hydrochloride is C.CC(C)(C)OC(=O)NCCN.CC(C)(C)OC(=O)NCCNC(=O)c1cccnc1.CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCNC(=O)c3cccnc3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)C1OC(N)=O)C2=O.Cl.NCCNC(=O)c1cccnc1.O=C(Cl)c1cccnc1.O=C(O)c1cccnc1.O=S(Cl)Cl.[H+].

What is the InChIKey of N-(2-aminoethyl)pyridine-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate;hydron;[(4E,6Z,8S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[2-(pyridine-3-carbonylamino)ethylamino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane;pyridine-3-carbonyl chloride;pyridine-3-carboxylic acid;thionyl dichloride;hydrochloride?

The InChIKey is VOSFPPQMQMXDFU-JKIGQFQWSA-O. The full InChI is InChI=1S/C36H47N5O9.C13H19N3O3.C8H11N3O.C7H16N2O2.C6H4ClNO.C6H5NO2.CH4.Cl2OS.ClH/c1-20-15-25-30(39-13-14-40-35(46)24-10-8-12-38-19-24)27(42)18-26(32(25)44)41-34(45)21(2)9-7-11-28(48-5)33(50-36(37)47)23(4)17-22(3)31(43)29(16-20)49-6;1-13(2,3)19-12(18)16-8-7-15-11(17)10-5-4-6-14-9-10;9-3-5-11-8(12)7-2-1-4-10-6-7;1-7(2,3)11-6(10)9-5-4-8;7-6(9)5-2-1-3-8-4-5;8-6(9)5-2-1-3-7-4-5;;1-4(2)3;/h7-12,17-20,22,28-29,31,33,39,43H,13-16H2,1-6H3,(H2,37,47)(H,40,46)(H,41,45);4-6,9H,7-8H2,1-3H3,(H,15,17)(H,16,18);1-2,4,6H,3,5,9H2,(H,11,12);4-5,8H2,1-3H3,(H,9,10);1-4H;1-4H,(H,8,9);1H4;;1H/p+1/b11-7-,21-9+,23-17+;;;;;;;;/t20-,22+,28+,29+,31-,33?;;;;;;;;/m1......../s1.

What are the key properties of N-(2-aminoethyl)pyridine-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate;hydron;[(4E,6Z,8S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[2-(pyridine-3-carbonylamino)ethylamino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane;pyridine-3-carbonyl chloride;pyridine-3-carboxylic acid;thionyl dichloride;hydrochloride?

N-(2-aminoethyl)pyridine-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate;hydron;[(4E,6Z,8S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[2-(pyridine-3-carbonylamino)ethylamino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane;pyridine-3-carbonyl chloride;pyridine-3-carboxylic acid;thionyl dichloride;hydrochloride has a molecular weight of 1721.68 g/mol, XLogP of 8.21, 19 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)pyridine-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate;hydron;[(4E,6Z,8S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[2-(pyridine-3-carbonylamino)ethylamino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane;pyridine-3-carbonyl chloride;pyridine-3-carboxylic acid;thionyl dichloride;hydrochloride is sourced from PubChem (CID 158784108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).