2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline;cadmium(2+);diperchlorate

C39H42CdCl2N6O11 — CID 139163054

IUPAC2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline;cadmium(2+);diperchlorate
SMILESCOc1ccc2nc(CN3CCN(Cc4ccc5cc(OC)ccc5n4)CCN(Cc4ccc5cc(OC)ccc5n4)CC3)ccc2c1.[Cd+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C39H42N6O3.Cd.2ClHO4/c1-46-34-10-13-37-28(22-34)4-7-31(40-37)25-43-16-18-44(26-32-8-5-29-23-35(47-2)11-14-38(29)41-32)20-21-45(19-17-43)27-33-9-6-30-24-36(48-3)12-15-39(30)42-33;;2*2-1(3,4)5/h4-15,22-24H,16-21,25-27H2,1-3H3;;2*(H,2,3,4,5)/q;+2;;/p-2
InChIKeyWSUKXCBFCRLZDJ-UHFFFAOYSA-L
MW954.11 g/mol
LogP-3.34
Rot. Bonds9

About 2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline;cadmium(2+);diperchlorate

2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline;cadmium(2+);diperchlorate (PubChem CID 139163054) has the molecular formula C39H42CdCl2N6O11 and a molecular weight of 954.11 g/mol. Its IUPAC name is 2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline;cadmium(2+);diperchlorate.

Molecular Properties

Compound Name2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline;cadmium(2+);diperchlorate
PubChem CID139163054
Molecular FormulaC39H42CdCl2N6O11
Molecular Weight954.11 g/mol
Exact Mass954.13
IUPAC Name2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline;cadmium(2+);diperchlorate
SMILESCOc1ccc2nc(CN3CCN(Cc4ccc5cc(OC)ccc5n4)CCN(Cc4ccc5cc(OC)ccc5n4)CC3)ccc2c1.[Cd+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C39H42N6O3.Cd.2ClHO4/c1-46-34-10-13-37-28(22-34)4-7-31(40-37)25-43-16-18-44(26-32-8-5-29-23-35(47-2)11-14-38(29)41-32)20-21-45(19-17-43)27-33-9-6-30-24-36(48-3)12-15-39(30)42-33;;2*2-1(3,4)5/h4-15,22-24H,16-21,25-27H2,1-3H3;;2*(H,2,3,4,5)/q;+2;;/p-2
InChIKeyWSUKXCBFCRLZDJ-UHFFFAOYSA-L
XLogP-3.34
TPSA260.56 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.11
LogP ≤ 5-3.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline;cadmium(2+);diperchlorate with MolForge

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Related Compounds

2-[[4,7-Bis[(8-oxidoquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]quinolin-8-olate;neodymium(3+)
CID 139126697
2-[[4,7-Bis[(8-oxidoquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]quinolin-8-olate;ytterbium(3+)
CID 139126698
zinc;1-(8-methoxyquinolin-2-yl)-N,N-bis[(8-methoxyquinolin-2-yl)methyl]methanamine;diperchlorate
CID 139166072
cadmium(2+);1-(8-methoxyquinolin-2-yl)-N,N-bis[(8-methoxyquinolin-2-yl)methyl]methanamine;diperchlorate
CID 139166073
Gadolinium;10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide;toluene;1,4,7-trimethyl-1,4,7-triazonane
CID 139183105
dizinc;2-[2-[2-[bis[(6-methoxyquinolin-2-yl)methyl]amino]ethoxy]ethoxy]-N,N-bis[(6-methoxyquinolin-2-yl)methyl]ethanamine;hydroxide;triperchlorate
CID 168342751
zinc;N,N,N',N'-tetrakis[(6-methoxyquinolin-2-yl)methyl]ethane-1,2-diamine;diperchlorate
CID 168344958
dioxidanium;dizinc;bis(1-[6-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-2-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraperchlorate;tetrahydrate
CID 168350450
(2S)-1-(5-methoxyindol-1-yl)-N,N-dimethylpentan-2-amine;5-methoxy-1-[[(2S)-1-methylpiperidin-2-yl]methyl]indole;5-methoxy-1-[[(2R)-1-methylpiperidin-2-yl]methyl]indole;5-methoxy-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole
CID 167691320
2-[[4,7-Bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline
CID 102223550
1-(6-methoxyquinolin-2-yl)-N,N-bis[(6-methoxyquinolin-2-yl)methyl]methanamine
CID 132527791

Frequently Asked Questions

What is the IUPAC name of 2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline;cadmium(2+);diperchlorate?
The IUPAC name of 2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline;cadmium(2+);diperchlorate (CID 139163054) is 2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline;cadmium(2+);diperchlorate.
What is the SMILES notation for 2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline;cadmium(2+);diperchlorate?
The canonical SMILES for 2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline;cadmium(2+);diperchlorate is COc1ccc2nc(CN3CCN(Cc4ccc5cc(OC)ccc5n4)CCN(Cc4ccc5cc(OC)ccc5n4)CC3)ccc2c1.[Cd+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline;cadmium(2+);diperchlorate?
The InChIKey is WSUKXCBFCRLZDJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H42N6O3.Cd.2ClHO4/c1-46-34-10-13-37-28(22-34)4-7-31(40-37)25-43-16-18-44(26-32-8-5-29-23-35(47-2)11-14-38(29)41-32)20-21-45(19-17-43)27-33-9-6-30-24-36(48-3)12-15-39(30)42-33;;2*2-1(3,4)5/h4-15,22-24H,16-21,25-27H2,1-3H3;;2*(H,2,3,4,5)/q;+2;;/p-2.
What are the key properties of 2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline;cadmium(2+);diperchlorate?
2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline;cadmium(2+);diperchlorate has a molecular weight of 954.11 g/mol, XLogP of -3.34, 9 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline;cadmium(2+);diperchlorate is sourced from PubChem (CID 139163054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).