hexazinc;13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate)

C152H202N22O16Zn6+12 — CID 167689850

About hexazinc;13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate)

hexazinc;13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate) (PubChem CID 167689850) has the molecular formula C152H202N22O16Zn6+12 and a molecular weight of 2985.77 g/mol. Its IUPAC name is hexazinc;13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate).

Molecular Properties

• Compound Name: hexazinc;13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate)
• PubChem CID: 167689850
• Molecular Formula: C152H202N22O16Zn6+12
• Molecular Weight: 2985.77 g/mol
• Exact Mass: 2975.14
• IUPAC Name: hexazinc;13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate)
• SMILES: C.C.C.CC(C)(C)CCOCCCC(=O)CCCC(=O)CCCCCOc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1.COC(=O)C(Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)NC(=O)CCCC(=O)NCCOCCC(C)(C)C.COC(=O)C(Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)NC(=O)CCCC(=O)NCCOCCC(C)(C)C.[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2]
• InChI: InChI=1S/C51H66N6O4.2C49H62N8O6.3CH4.6Zn/c1-51(2,3)25-32-60-30-16-24-49(59)23-15-22-48(58)21-5-4-14-31-61-50-34-42(36-56(38-44-17-6-10-26-52-44)39-45-18-7-11-27-53-45)33-43(35-50)37-57(40-46-19-8-12-28-54-46)41-47-20-9-13-29-55-47;2*1-49(2,3)20-26-63-27-25-54-45(58)18-13-19-46(59)55-44(48(61)62-4)30-37-28-38(31-56(33-40-14-5-9-21-50-40)34-41-15-6-10-22-51-41)47(60)39(29-37)32-57(35-42-16-7-11-23-52-42)36-43-17-8-12-24-53-43;;;;;;;;;/h6-13,17-20,26-29,33-35H,4-5,14-16,21-25,30-32,36-41H2,1-3H3;2*5-12,14-17,21-24,28-29,44,60H,13,18-20,25-27,30-36H2,1-4H3,(H,54,58)(H,55,59);3*1H4;;;;;;/q;;;;;;6*+2
• InChIKey: WTNVCMIFMIYNCD-UHFFFAOYSA-N
• XLogP: 24.68
• TPSA: 454.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 79
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2985.77
LogP ≤ 5	24.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexazinc;13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate)?

The IUPAC name of hexazinc;13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate) (CID 167689850) is hexazinc;13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate).

What is the SMILES notation for hexazinc;13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate)?

The canonical SMILES for hexazinc;13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate) is C.C.C.CC(C)(C)CCOCCCC(=O)CCCC(=O)CCCCCOc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1.COC(=O)C(Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)NC(=O)CCCC(=O)NCCOCCC(C)(C)C.COC(=O)C(Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)NC(=O)CCCC(=O)NCCOCCC(C)(C)C.[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].

What is the InChIKey of hexazinc;13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate)?

The InChIKey is WTNVCMIFMIYNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H66N6O4.2C49H62N8O6.3CH4.6Zn/c1-51(2,3)25-32-60-30-16-24-49(59)23-15-22-48(58)21-5-4-14-31-61-50-34-42(36-56(38-44-17-6-10-26-52-44)39-45-18-7-11-27-53-45)33-43(35-50)37-57(40-46-19-8-12-28-54-46)41-47-20-9-13-29-55-47;2*1-49(2,3)20-26-63-27-25-54-45(58)18-13-19-46(59)55-44(48(61)62-4)30-37-28-38(31-56(33-40-14-5-9-21-50-40)34-41-15-6-10-22-51-41)47(60)39(29-37)32-57(35-42-16-7-11-23-52-42)36-43-17-8-12-24-53-43;;;;;;;;;/h6-13,17-20,26-29,33-35H,4-5,14-16,21-25,30-32,36-41H2,1-3H3;2*5-12,14-17,21-24,28-29,44,60H,13,18-20,25-27,30-36H2,1-4H3,(H,54,58)(H,55,59);3*1H4;;;;;;/q;;;;;;6*+2.

What are the key properties of hexazinc;13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate)?

hexazinc;13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate) has a molecular weight of 2985.77 g/mol, XLogP of 24.68, 79 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for hexazinc;13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate) is sourced from PubChem (CID 167689850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).