1-(6-acetyl-2-pyridinyl)ethanone;2-N-[2-[[(1R,2R)-2-aminocyclohexyl]amino]ethyl]cyclohexane-1,2-diamine;bis(dichloromanganese);(4R,9R)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(2S,4R,9R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;tetrahydrochloride

C69H117Cl8Mn2N15O2 — CID 162278062

About 1-(6-acetyl-2-pyridinyl)ethanone;2-N-[2-[[(1R,2R)-2-aminocyclohexyl]amino]ethyl]cyclohexane-1,2-diamine;bis(dichloromanganese);(4R,9R)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(2S,4R,9R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;tetrahydrochloride

1-(6-acetyl-2-pyridinyl)ethanone;2-N-[2-[[(1R,2R)-2-aminocyclohexyl]amino]ethyl]cyclohexane-1,2-diamine;bis(dichloromanganese);(4R,9R)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(2S,4R,9R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;tetrahydrochloride (PubChem CID 162278062) has the molecular formula C69H117Cl8Mn2N15O2 and a molecular weight of 1582.30 g/mol. Its IUPAC name is 1-(6-acetyl-2-pyridinyl)ethanone;2-N-[2-[[(1R,2R)-2-aminocyclohexyl]amino]ethyl]cyclohexane-1,2-diamine;bis(dichloromanganese);(4R,9R)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(2S,4R,9R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;tetrahydrochloride.

Molecular Properties

• Compound Name: 1-(6-acetyl-2-pyridinyl)ethanone;2-N-[2-[[(1R,2R)-2-aminocyclohexyl]amino]ethyl]cyclohexane-1,2-diamine;bis(dichloromanganese);(4R,9R)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(2S,4R,9R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;tetrahydrochloride
• PubChem CID: 162278062
• Molecular Formula: C69H117Cl8Mn2N15O2
• Molecular Weight: 1582.30 g/mol
• Exact Mass: 1577.58
• IUPAC Name: 1-(6-acetyl-2-pyridinyl)ethanone;2-N-[2-[[(1R,2R)-2-aminocyclohexyl]amino]ethyl]cyclohexane-1,2-diamine;bis(dichloromanganese);(4R,9R)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(2S,4R,9R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;tetrahydrochloride
• SMILES: C/C1=N/C2CCCCC2NCCN[C@@H]2CCCC[C@H]2/N=C(\C)c2cccc1n2.CC(=O)c1cccc(C(C)=O)n1.C[C@@H]1NC2CCCCC2NCCN[C@@H]2CCCC[C@H]2N[C@@H](C)c2cccc1n2.Cl.Cl.Cl.Cl.Cl[Mn]Cl.Cl[Mn]Cl.NC1CCCCC1NCCN[C@@H]1CCCC[C@H]1N
• InChI: InChI=1S/C23H39N5.C23H35N5.C14H30N4.C9H9NO2.8ClH.2Mn/c2*1-16-18-12-7-13-19(28-18)17(2)27-23-11-6-4-9-21(23)25-15-14-24-20-8-3-5-10-22(20)26-16;15-11-5-1-3-7-13(11)17-9-10-18-14-8-4-2-6-12(14)16;1-6(11)8-4-3-5-9(10-8)7(2)12;;;;;;;;;;/h7,12-13,16-17,20-27H,3-6,8-11,14-15H2,1-2H3;7,12-13,20-25H,3-6,8-11,14-15H2,1-2H3;11-14,17-18H,1-10,15-16H2;3-5H,1-2H3;8*1H;;/q;;;;;;;;;;;;2*+2/p-4/b;26-16-,27-17+;;;;;;;;;;;;/t16-,17-,20+,21?,22+,23?;20?,21-,22?,23-;11-,12?,13-,14?;;;;;;;;;;;/m011.........../s1
• InChIKey: UFXMIDMQYLLTGJ-MNEURWTGSA-J
• XLogP: 13.35
• TPSA: 245.81 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1582.30
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(6-acetyl-2-pyridinyl)ethanone;2-N-[2-[[(1R,2R)-2-aminocyclohexyl]amino]ethyl]cyclohexane-1,2-diamine;bis(dichloromanganese);(4R,9R)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(2S,4R,9R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;tetrahydrochloride?

The IUPAC name of 1-(6-acetyl-2-pyridinyl)ethanone;2-N-[2-[[(1R,2R)-2-aminocyclohexyl]amino]ethyl]cyclohexane-1,2-diamine;bis(dichloromanganese);(4R,9R)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(2S,4R,9R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;tetrahydrochloride (CID 162278062) is 1-(6-acetyl-2-pyridinyl)ethanone;2-N-[2-[[(1R,2R)-2-aminocyclohexyl]amino]ethyl]cyclohexane-1,2-diamine;bis(dichloromanganese);(4R,9R)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(2S,4R,9R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;tetrahydrochloride.

What is the SMILES notation for 1-(6-acetyl-2-pyridinyl)ethanone;2-N-[2-[[(1R,2R)-2-aminocyclohexyl]amino]ethyl]cyclohexane-1,2-diamine;bis(dichloromanganese);(4R,9R)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(2S,4R,9R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;tetrahydrochloride?

The canonical SMILES for 1-(6-acetyl-2-pyridinyl)ethanone;2-N-[2-[[(1R,2R)-2-aminocyclohexyl]amino]ethyl]cyclohexane-1,2-diamine;bis(dichloromanganese);(4R,9R)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(2S,4R,9R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;tetrahydrochloride is C/C1=N/C2CCCCC2NCCN[C@@H]2CCCC[C@H]2/N=C(\C)c2cccc1n2.CC(=O)c1cccc(C(C)=O)n1.C[C@@H]1NC2CCCCC2NCCN[C@@H]2CCCC[C@H]2N[C@@H](C)c2cccc1n2.Cl.Cl.Cl.Cl.Cl[Mn]Cl.Cl[Mn]Cl.NC1CCCCC1NCCN[C@@H]1CCCC[C@H]1N.

What is the InChIKey of 1-(6-acetyl-2-pyridinyl)ethanone;2-N-[2-[[(1R,2R)-2-aminocyclohexyl]amino]ethyl]cyclohexane-1,2-diamine;bis(dichloromanganese);(4R,9R)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(2S,4R,9R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;tetrahydrochloride?

The InChIKey is UFXMIDMQYLLTGJ-MNEURWTGSA-J. The full InChI is InChI=1S/C23H39N5.C23H35N5.C14H30N4.C9H9NO2.8ClH.2Mn/c2*1-16-18-12-7-13-19(28-18)17(2)27-23-11-6-4-9-21(23)25-15-14-24-20-8-3-5-10-22(20)26-16;15-11-5-1-3-7-13(11)17-9-10-18-14-8-4-2-6-12(14)16;1-6(11)8-4-3-5-9(10-8)7(2)12;;;;;;;;;;/h7,12-13,16-17,20-27H,3-6,8-11,14-15H2,1-2H3;7,12-13,20-25H,3-6,8-11,14-15H2,1-2H3;11-14,17-18H,1-10,15-16H2;3-5H,1-2H3;8*1H;;/q;;;;;;;;;;;;2*+2/p-4/b;26-16-,27-17+;;;;;;;;;;;;/t16-,17-,20+,21?,22+,23?;20?,21-,22?,23-;11-,12?,13-,14?;;;;;;;;;;;/m011.........../s1.

What are the key properties of 1-(6-acetyl-2-pyridinyl)ethanone;2-N-[2-[[(1R,2R)-2-aminocyclohexyl]amino]ethyl]cyclohexane-1,2-diamine;bis(dichloromanganese);(4R,9R)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(2S,4R,9R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;tetrahydrochloride?

1-(6-acetyl-2-pyridinyl)ethanone;2-N-[2-[[(1R,2R)-2-aminocyclohexyl]amino]ethyl]cyclohexane-1,2-diamine;bis(dichloromanganese);(4R,9R)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(2S,4R,9R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;tetrahydrochloride has a molecular weight of 1582.30 g/mol, XLogP of 13.35, 7 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-acetyl-2-pyridinyl)ethanone;2-N-[2-[[(1R,2R)-2-aminocyclohexyl]amino]ethyl]cyclohexane-1,2-diamine;bis(dichloromanganese);(4R,9R)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(2S,4R,9R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;tetrahydrochloride is sourced from PubChem (CID 162278062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).