8-amino-1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]octan-3-one;bis(copper(1+));ethane;methane;hydrate

C43H59Cu2N7O3+2 — CID 162271524

IUPAC8-amino-1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]octan-3-one;bis(copper(1+));ethane;methane;hydrate
SMILESC.CC.NCCCCCC(=O)CCc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1.O.[Cu+].[Cu+]
InChIInChI=1S/C40H47N7O2.C2H6.CH4.2Cu.H2O/c41-19-7-1-2-16-39(48)18-17-32-24-33(26-46(28-35-12-3-8-20-42-35)29-36-13-4-9-21-43-36)40(49)34(25-32)27-47(30-37-14-5-10-22-44-37)31-38-15-6-11-23-45-38;1-2;;;;/h3-6,8-15,20-25,49H,1-2,7,16-19,26-31,41H2;1-2H3;1H4;;;1H2/q;;;2*+1;
InChIKeyXEMPICZUZORHSL-UHFFFAOYSA-N
MW849.08 g/mol
LogP7.23
Rot. Bonds20

About 8-amino-1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]octan-3-one;bis(copper(1+));ethane;methane;hydrate

8-amino-1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]octan-3-one;bis(copper(1+));ethane;methane;hydrate (PubChem CID 162271524) has the molecular formula C43H59Cu2N7O3+2 and a molecular weight of 849.08 g/mol. Its IUPAC name is 8-amino-1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]octan-3-one;bis(copper(1+));ethane;methane;hydrate.

Molecular Properties

Compound Name8-amino-1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]octan-3-one;bis(copper(1+));ethane;methane;hydrate
PubChem CID162271524
Molecular FormulaC43H59Cu2N7O3+2
Molecular Weight849.08 g/mol
Exact Mass847.33
IUPAC Name8-amino-1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]octan-3-one;bis(copper(1+));ethane;methane;hydrate
SMILESC.CC.NCCCCCC(=O)CCc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1.O.[Cu+].[Cu+]
InChIInChI=1S/C40H47N7O2.C2H6.CH4.2Cu.H2O/c41-19-7-1-2-16-39(48)18-17-32-24-33(26-46(28-35-12-3-8-20-42-35)29-36-13-4-9-21-43-36)40(49)34(25-32)27-47(30-37-14-5-10-22-44-37)31-38-15-6-11-23-45-38;1-2;;;;/h3-6,8-15,20-25,49H,1-2,7,16-19,26-31,41H2;1-2H3;1H4;;;1H2/q;;;2*+1;
InChIKeyXEMPICZUZORHSL-UHFFFAOYSA-N
XLogP7.23
TPSA152.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.08
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-propylphenol;ethane
CID 157384836
2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 91238369
4-(aminomethyl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(1-methylpyridin-1-ium-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 123473084
ethyl 9-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-4-oxononanoate
CID 159619758
2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-naphthalen-2-ylphenol
CID 11388646
N',N'-bis(pyridin-2-ylmethyl)hexane-1,6-diamine;rhenium;2,2,2-trifluoroacetate
CID 160678360
7-amino-N-(pyridin-2-ylmethyl)heptanamide
CID 24706457
2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-[(4-nitrophenyl)diazenyl]phenol
CID 135458070
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol;bis(ethane-1,1-diol);manganese
CID 153499818
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-methylphenol
CID 169201495
8-[bis(pyridin-2-ylmethyl)amino]octanoic acid
CID 67061848

Frequently Asked Questions

What is the IUPAC name of 8-amino-1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]octan-3-one;bis(copper(1+));ethane;methane;hydrate?
The IUPAC name of 8-amino-1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]octan-3-one;bis(copper(1+));ethane;methane;hydrate (CID 162271524) is 8-amino-1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]octan-3-one;bis(copper(1+));ethane;methane;hydrate.
What is the SMILES notation for 8-amino-1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]octan-3-one;bis(copper(1+));ethane;methane;hydrate?
The canonical SMILES for 8-amino-1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]octan-3-one;bis(copper(1+));ethane;methane;hydrate is C.CC.NCCCCCC(=O)CCc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1.O.[Cu+].[Cu+].
What is the InChIKey of 8-amino-1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]octan-3-one;bis(copper(1+));ethane;methane;hydrate?
The InChIKey is XEMPICZUZORHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N7O2.C2H6.CH4.2Cu.H2O/c41-19-7-1-2-16-39(48)18-17-32-24-33(26-46(28-35-12-3-8-20-42-35)29-36-13-4-9-21-43-36)40(49)34(25-32)27-47(30-37-14-5-10-22-44-37)31-38-15-6-11-23-45-38;1-2;;;;/h3-6,8-15,20-25,49H,1-2,7,16-19,26-31,41H2;1-2H3;1H4;;;1H2/q;;;2*+1;.
What are the key properties of 8-amino-1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]octan-3-one;bis(copper(1+));ethane;methane;hydrate?
8-amino-1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]octan-3-one;bis(copper(1+));ethane;methane;hydrate has a molecular weight of 849.08 g/mol, XLogP of 7.23, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]octan-3-one;bis(copper(1+));ethane;methane;hydrate is sourced from PubChem (CID 162271524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).