chlorosilver;bis(1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)pentan-2-one);methane;chloride;iodide;hydrate

C39H66AgCl2IN2O3 — CID 159806132

IUPACchlorosilver;bis(1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)pentan-2-one);methane;chloride;iodide;hydrate
SMILESC.CCC(C(=O)Cc1c(C)cccc1C)[N+]1(CC)CCCC1.CCC(C(=O)Cc1c(C)cccc1C)[N+]1(CC)CCCC1.Cl[Ag].O.[Cl-].[I-]
InChIInChI=1S/2C19H30NO.CH4.Ag.2ClH.HI.H2O/c2*1-5-18(20(6-2)12-7-8-13-20)19(21)14-17-15(3)10-9-11-16(17)4;;;;;;/h2*9-11,18H,5-8,12-14H2,1-4H3;1H4;;3*1H;1H2/q2*+1;;+1;;;;/p-3
InChIKeyZPPCQFZDXRLZMG-UHFFFAOYSA-K
MW916.65 g/mol
LogP2.15
Rot. Bonds12

About chlorosilver;bis(1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)pentan-2-one);methane;chloride;iodide;hydrate

chlorosilver;bis(1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)pentan-2-one);methane;chloride;iodide;hydrate (PubChem CID 159806132) has the molecular formula C39H66AgCl2IN2O3 and a molecular weight of 916.65 g/mol. Its IUPAC name is chlorosilver;bis(1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)pentan-2-one);methane;chloride;iodide;hydrate.

Molecular Properties

Compound Namechlorosilver;bis(1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)pentan-2-one);methane;chloride;iodide;hydrate
PubChem CID159806132
Molecular FormulaC39H66AgCl2IN2O3
Molecular Weight916.65 g/mol
Exact Mass914.25
IUPAC Namechlorosilver;bis(1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)pentan-2-one);methane;chloride;iodide;hydrate
SMILESC.CCC(C(=O)Cc1c(C)cccc1C)[N+]1(CC)CCCC1.CCC(C(=O)Cc1c(C)cccc1C)[N+]1(CC)CCCC1.Cl[Ag].O.[Cl-].[I-]
InChIInChI=1S/2C19H30NO.CH4.Ag.2ClH.HI.H2O/c2*1-5-18(20(6-2)12-7-8-13-20)19(21)14-17-15(3)10-9-11-16(17)4;;;;;;/h2*9-11,18H,5-8,12-14H2,1-4H3;1H4;;3*1H;1H2/q2*+1;;+1;;;;/p-3
InChIKeyZPPCQFZDXRLZMG-UHFFFAOYSA-K
XLogP2.15
TPSA65.64 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500916.65
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dimethylphenyl)-3-(1-ethylpiperidin-1-ium-1-yl)hexan-2-one;(3S)-1-(2,6-dimethylphenyl)-3-(1-ethylpiperidin-1-ium-1-yl)hexan-2-one;(3R)-1-(2,6-dimethylphenyl)-3-(1-ethylpiperidin-1-ium-1-yl)hexan-2-one;1-(2,6-dimethylphenyl)-3-(1-propylpiperidin-1-ium-1-yl)pentan-2-one;(3S)-1-(2,6-dimethylphenyl)-3-(1-propylpiperidin-1-ium-1-yl)pentan-2-one;(3R)-1-(2,6-dimethylphenyl)-3-(1-propylpiperidin-1-ium-1-yl)pentan-2-one;hexakis(yttrium)
CID 158669202
1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)pentan-2-one
CID 159106976
4-[[1-[1-(2,6-dimethylphenyl)-2-oxopentan-3-yl]piperidin-1-ium-1-yl]methyl]benzonitrile;yttrium
CID 159999633
1-(2,6-dimethylphenyl)-3-(1-methylpiperidin-1-ium-1-yl)pentan-2-one
CID 147604374
1-(2,6-dimethylphenyl)-3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-1-ium-1-yl]pentan-2-one bromide
CID 159046418
3-bromo-1-(2,6-dimethylphenyl)pentan-2-one
CID 158205017
1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)butan-2-one;1-(2,6-dimethylphenyl)-3-pyrrolidin-1-ylbutan-2-one;methane;iodide
CID 158814047
2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)butanamide;yttrium
CID 161223193
3-bromo-1-(2,6-dimethylphenyl)pentan-2-one;cyclohexane;1-(2,6-dimethylphenyl)-3-piperidin-1-ylpentan-2-one;methane
CID 163866022
1-cyclopropyl-3-(2,6-dimethylphenyl)-1-hydroxypropan-2-one
CID 103455788
2-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide
CID 155615004
N-(2,6-dimethylphenyl)-2-[1-[(2-fluorophenyl)methyl]piperidin-1-ium-1-yl]butanamide
CID 155615028

Frequently Asked Questions

What is the IUPAC name of chlorosilver;bis(1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)pentan-2-one);methane;chloride;iodide;hydrate?
The IUPAC name of chlorosilver;bis(1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)pentan-2-one);methane;chloride;iodide;hydrate (CID 159806132) is chlorosilver;bis(1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)pentan-2-one);methane;chloride;iodide;hydrate.
What is the SMILES notation for chlorosilver;bis(1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)pentan-2-one);methane;chloride;iodide;hydrate?
The canonical SMILES for chlorosilver;bis(1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)pentan-2-one);methane;chloride;iodide;hydrate is C.CCC(C(=O)Cc1c(C)cccc1C)[N+]1(CC)CCCC1.CCC(C(=O)Cc1c(C)cccc1C)[N+]1(CC)CCCC1.Cl[Ag].O.[Cl-].[I-].
What is the InChIKey of chlorosilver;bis(1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)pentan-2-one);methane;chloride;iodide;hydrate?
The InChIKey is ZPPCQFZDXRLZMG-UHFFFAOYSA-K. The full InChI is InChI=1S/2C19H30NO.CH4.Ag.2ClH.HI.H2O/c2*1-5-18(20(6-2)12-7-8-13-20)19(21)14-17-15(3)10-9-11-16(17)4;;;;;;/h2*9-11,18H,5-8,12-14H2,1-4H3;1H4;;3*1H;1H2/q2*+1;;+1;;;;/p-3.
What are the key properties of chlorosilver;bis(1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)pentan-2-one);methane;chloride;iodide;hydrate?
chlorosilver;bis(1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)pentan-2-one);methane;chloride;iodide;hydrate has a molecular weight of 916.65 g/mol, XLogP of 2.15, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chlorosilver;bis(1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)pentan-2-one);methane;chloride;iodide;hydrate is sourced from PubChem (CID 159806132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).