dipotassium;5-[3-(bromomethyl)-4-[4-(4-methoxyphenyl)sulfonylphenoxy]-5-methylphenyl]-1,2,3-trimethylbenzene;hydride;methane;5-[[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methylperoxymethyl]pyrrolidin-2-one;oxido formate;5-oxopyrrolidine-2-carboxylic acid

C72H79BrK2N2O17S2 — CID 158772045

IUPACdipotassium;5-[3-(bromomethyl)-4-[4-(4-methoxyphenyl)sulfonylphenoxy]-5-methylphenyl]-1,2,3-trimethylbenzene;hydride;methane;5-[[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methylperoxymethyl]pyrrolidin-2-one;oxido formate;5-oxopyrrolidine-2-carboxylic acid
SMILESC.COc1ccc(S(=O)(=O)c2ccc(Oc3c(C)cc(-c4cc(C)c(C)c(C)c4)cc3CBr)cc2)cc1.COc1ccc(S(=O)(=O)c2ccc(Oc3c(C)cc(-c4cc(C)c(C)c(C)c4)cc3COOCC3CCC(=O)N3)cc2)cc1.O=C1CCC(C(=O)O)N1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C35H37NO7S.C30H29BrO4S.C5H7NO3.CH2O3.CH4.2K.H/c1-22-16-26(17-23(2)25(22)4)27-18-24(3)35(28(19-27)20-41-42-21-29-6-15-34(37)36-29)43-31-9-13-33(14-10-31)44(38,39)32-11-7-30(40-5)8-12-32;1-19-14-23(15-20(2)22(19)4)24-16-21(3)30(25(17-24)18-31)35-27-8-12-29(13-9-27)36(32,33)28-10-6-26(34-5)7-11-28;7-4-2-1-3(6-4)5(8)9;2-1-4-3;;;;/h7-14,16-19,29H,6,15,20-21H2,1-5H3,(H,36,37);6-17H,18H2,1-5H3;3H,1-2H2,(H,6,7)(H,8,9);1,3H;1H4;;;/q;;;;;2*+1;-1/p-1
InChIKeyXRMLRDWFVSNODS-UHFFFAOYSA-M
MW1466.65 g/mol
LogP7.60
Rot. Bonds20

About dipotassium;5-[3-(bromomethyl)-4-[4-(4-methoxyphenyl)sulfonylphenoxy]-5-methylphenyl]-1,2,3-trimethylbenzene;hydride;methane;5-[[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methylperoxymethyl]pyrrolidin-2-one;oxido formate;5-oxopyrrolidine-2-carboxylic acid

dipotassium;5-[3-(bromomethyl)-4-[4-(4-methoxyphenyl)sulfonylphenoxy]-5-methylphenyl]-1,2,3-trimethylbenzene;hydride;methane;5-[[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methylperoxymethyl]pyrrolidin-2-one;oxido formate;5-oxopyrrolidine-2-carboxylic acid (PubChem CID 158772045) has the molecular formula C72H79BrK2N2O17S2 and a molecular weight of 1466.65 g/mol. Its IUPAC name is dipotassium;5-[3-(bromomethyl)-4-[4-(4-methoxyphenyl)sulfonylphenoxy]-5-methylphenyl]-1,2,3-trimethylbenzene;hydride;methane;5-[[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methylperoxymethyl]pyrrolidin-2-one;oxido formate;5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Namedipotassium;5-[3-(bromomethyl)-4-[4-(4-methoxyphenyl)sulfonylphenoxy]-5-methylphenyl]-1,2,3-trimethylbenzene;hydride;methane;5-[[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methylperoxymethyl]pyrrolidin-2-one;oxido formate;5-oxopyrrolidine-2-carboxylic acid
PubChem CID158772045
Molecular FormulaC72H79BrK2N2O17S2
Molecular Weight1466.65 g/mol
Exact Mass1464.33
IUPAC Namedipotassium;5-[3-(bromomethyl)-4-[4-(4-methoxyphenyl)sulfonylphenoxy]-5-methylphenyl]-1,2,3-trimethylbenzene;hydride;methane;5-[[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methylperoxymethyl]pyrrolidin-2-one;oxido formate;5-oxopyrrolidine-2-carboxylic acid
SMILESC.COc1ccc(S(=O)(=O)c2ccc(Oc3c(C)cc(-c4cc(C)c(C)c(C)c4)cc3CBr)cc2)cc1.COc1ccc(S(=O)(=O)c2ccc(Oc3c(C)cc(-c4cc(C)c(C)c(C)c4)cc3COOCC3CCC(=O)N3)cc2)cc1.O=C1CCC(C(=O)O)N1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C35H37NO7S.C30H29BrO4S.C5H7NO3.CH2O3.CH4.2K.H/c1-22-16-26(17-23(2)25(22)4)27-18-24(3)35(28(19-27)20-41-42-21-29-6-15-34(37)36-29)43-31-9-13-33(14-10-31)44(38,39)32-11-7-30(40-5)8-12-32;1-19-14-23(15-20(2)22(19)4)24-16-21(3)30(25(17-24)18-31)35-27-8-12-29(13-9-27)36(32,33)28-10-6-26(34-5)7-11-28;7-4-2-1-3(6-4)5(8)9;2-1-4-3;;;;/h7-14,16-19,29H,6,15,20-21H2,1-5H3,(H,36,37);6-17H,18H2,1-5H3;3H,1-2H2,(H,6,7)(H,8,9);1,3H;1H4;;;/q;;;;;2*+1;-1/p-1
InChIKeyXRMLRDWFVSNODS-UHFFFAOYSA-M
XLogP7.60
TPSA268.52 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001466.65
LogP ≤ 57.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;5-[3-(bromomethyl)-4-[4-(4-methoxyphenyl)sulfonylphenoxy]-5-methylphenyl]-1,2,3-trimethylbenzene;hydride;methane;5-[[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methylperoxymethyl]pyrrolidin-2-one;oxido formate;5-oxopyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methyl acetate
CID 59203756
[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl] 2-(2-methoxyethoxy)acetate
CID 59215337
dipotassium;[3,5-bis(4-fluorobenzoyl)phenyl]-(4-fluorophenyl)methanone;1-[2-fluoro-5-(4-fluorophenyl)sulfonylphenyl]-N,N-dimethylmethanamine;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;1-[5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]-N,N-dimethylmethanamine;hydride;methane;oxido formate;hydrochloride
CID 161420533
iron;bis((2S)-5-oxopyrrolidine-2-carboxylic acid)
CID 90659612
4-[(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 60808728
2-(4-methoxyphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-5-carboxylic acid
CID 154401796
(2S)-5-oxo(2,3,4,5-13C4,115N)azolidine-2-carboxylic acid
CID 76973407
(2S,7S,12S)-5,10,15,20-tetraoxo-1,6,11,16-tetrazacycloicosane-2,7,12,17-tetracarboxylic acid
CID 177496276
ethane;1-methoxy-4-[[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]methyl]benzene
CID 91541647
4-(4-bromophenyl)sulfonyl-5-(4-methoxyphenyl)-2-(methylsulfanylmethyl)-2,3-dihydrofuran
CID 171059883
6-methoxy-8-methyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 84623821
6-methoxy-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride
CID 70503014

Frequently Asked Questions

What is the IUPAC name of dipotassium;5-[3-(bromomethyl)-4-[4-(4-methoxyphenyl)sulfonylphenoxy]-5-methylphenyl]-1,2,3-trimethylbenzene;hydride;methane;5-[[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methylperoxymethyl]pyrrolidin-2-one;oxido formate;5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of dipotassium;5-[3-(bromomethyl)-4-[4-(4-methoxyphenyl)sulfonylphenoxy]-5-methylphenyl]-1,2,3-trimethylbenzene;hydride;methane;5-[[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methylperoxymethyl]pyrrolidin-2-one;oxido formate;5-oxopyrrolidine-2-carboxylic acid (CID 158772045) is dipotassium;5-[3-(bromomethyl)-4-[4-(4-methoxyphenyl)sulfonylphenoxy]-5-methylphenyl]-1,2,3-trimethylbenzene;hydride;methane;5-[[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methylperoxymethyl]pyrrolidin-2-one;oxido formate;5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for dipotassium;5-[3-(bromomethyl)-4-[4-(4-methoxyphenyl)sulfonylphenoxy]-5-methylphenyl]-1,2,3-trimethylbenzene;hydride;methane;5-[[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methylperoxymethyl]pyrrolidin-2-one;oxido formate;5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for dipotassium;5-[3-(bromomethyl)-4-[4-(4-methoxyphenyl)sulfonylphenoxy]-5-methylphenyl]-1,2,3-trimethylbenzene;hydride;methane;5-[[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methylperoxymethyl]pyrrolidin-2-one;oxido formate;5-oxopyrrolidine-2-carboxylic acid is C.COc1ccc(S(=O)(=O)c2ccc(Oc3c(C)cc(-c4cc(C)c(C)c(C)c4)cc3CBr)cc2)cc1.COc1ccc(S(=O)(=O)c2ccc(Oc3c(C)cc(-c4cc(C)c(C)c(C)c4)cc3COOCC3CCC(=O)N3)cc2)cc1.O=C1CCC(C(=O)O)N1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;5-[3-(bromomethyl)-4-[4-(4-methoxyphenyl)sulfonylphenoxy]-5-methylphenyl]-1,2,3-trimethylbenzene;hydride;methane;5-[[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methylperoxymethyl]pyrrolidin-2-one;oxido formate;5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is XRMLRDWFVSNODS-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H37NO7S.C30H29BrO4S.C5H7NO3.CH2O3.CH4.2K.H/c1-22-16-26(17-23(2)25(22)4)27-18-24(3)35(28(19-27)20-41-42-21-29-6-15-34(37)36-29)43-31-9-13-33(14-10-31)44(38,39)32-11-7-30(40-5)8-12-32;1-19-14-23(15-20(2)22(19)4)24-16-21(3)30(25(17-24)18-31)35-27-8-12-29(13-9-27)36(32,33)28-10-6-26(34-5)7-11-28;7-4-2-1-3(6-4)5(8)9;2-1-4-3;;;;/h7-14,16-19,29H,6,15,20-21H2,1-5H3,(H,36,37);6-17H,18H2,1-5H3;3H,1-2H2,(H,6,7)(H,8,9);1,3H;1H4;;;/q;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;5-[3-(bromomethyl)-4-[4-(4-methoxyphenyl)sulfonylphenoxy]-5-methylphenyl]-1,2,3-trimethylbenzene;hydride;methane;5-[[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methylperoxymethyl]pyrrolidin-2-one;oxido formate;5-oxopyrrolidine-2-carboxylic acid?
dipotassium;5-[3-(bromomethyl)-4-[4-(4-methoxyphenyl)sulfonylphenoxy]-5-methylphenyl]-1,2,3-trimethylbenzene;hydride;methane;5-[[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methylperoxymethyl]pyrrolidin-2-one;oxido formate;5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 1466.65 g/mol, XLogP of 7.60, 20 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;5-[3-(bromomethyl)-4-[4-(4-methoxyphenyl)sulfonylphenoxy]-5-methylphenyl]-1,2,3-trimethylbenzene;hydride;methane;5-[[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methylperoxymethyl]pyrrolidin-2-one;oxido formate;5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158772045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).