tripotassium;1,4-bis(bromomethyl)benzene;3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane;bis(methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate);methyl 5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;2-methylpropan-2-ol;oxolane;carbonate

C98H115Br5K3N8O24+ — CID 158632815

IUPACtripotassium;1,4-bis(bromomethyl)benzene;3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane;bis(methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate);methyl 5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;2-methylpropan-2-ol;oxolane;carbonate
SMILESBrCc1ccc(CBr)cc1.C.C.C1CCOC1.CC(C)(C)O.COC(=O)CCC(C(N)=O)N1Cc2c(O)cccc2C1=O.COC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CBr)cc3)cccc2C1=O.COC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CBr)cc3)cccc2C1=O.O=C([O-])[O-].O=C1CCC(N2Cc3c(OCc4ccc(CBr)cc4)cccc3C2=O)C(=O)N1.[K+].[K+].[K+]
InChIInChI=1S/2C22H23BrN2O5.C21H19BrN2O4.C14H16N2O5.C8H8Br2.C4H8O.C4H10O.CH2O3.2CH4.3K/c2*1-29-20(26)10-9-18(21(24)27)25-12-17-16(22(25)28)3-2-4-19(17)30-13-15-7-5-14(11-23)6-8-15;22-10-13-4-6-14(7-5-13)12-28-18-3-1-2-15-16(18)11-24(21(15)27)17-8-9-19(25)23-20(17)26;1-21-12(18)6-5-10(13(15)19)16-7-9-8(14(16)20)3-2-4-11(9)17;9-5-7-1-2-8(6-10)4-3-7;1-2-4-5-3-1;1-4(2,3)5;2-1(3)4;;;;;/h2*2-8,18H,9-13H2,1H3,(H2,24,27);1-7,17H,8-12H2,(H,23,25,26);2-4,10,17H,5-7H2,1H3,(H2,15,19);1-4H,5-6H2;1-4H2;5H,1-3H3;(H2,2,3,4);2*1H4;;;/q;;;;;;;;;;3*+1/p-2
InChIKeyPNSHODUTCMAHSB-UHFFFAOYSA-L
MW2305.84 g/mol
LogP3.81
Rot. Bonds30

About tripotassium;1,4-bis(bromomethyl)benzene;3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane;bis(methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate);methyl 5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;2-methylpropan-2-ol;oxolane;carbonate

tripotassium;1,4-bis(bromomethyl)benzene;3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane;bis(methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate);methyl 5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;2-methylpropan-2-ol;oxolane;carbonate (PubChem CID 158632815) has the molecular formula C98H115Br5K3N8O24+ and a molecular weight of 2305.84 g/mol. Its IUPAC name is tripotassium;1,4-bis(bromomethyl)benzene;3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane;bis(methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate);methyl 5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;2-methylpropan-2-ol;oxolane;carbonate.

Molecular Properties

Compound Nametripotassium;1,4-bis(bromomethyl)benzene;3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane;bis(methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate);methyl 5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;2-methylpropan-2-ol;oxolane;carbonate
PubChem CID158632815
Molecular FormulaC98H115Br5K3N8O24+
Molecular Weight2305.84 g/mol
Exact Mass2299.28
IUPAC Nametripotassium;1,4-bis(bromomethyl)benzene;3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane;bis(methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate);methyl 5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;2-methylpropan-2-ol;oxolane;carbonate
SMILESBrCc1ccc(CBr)cc1.C.C.C1CCOC1.CC(C)(C)O.COC(=O)CCC(C(N)=O)N1Cc2c(O)cccc2C1=O.COC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CBr)cc3)cccc2C1=O.COC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CBr)cc3)cccc2C1=O.O=C([O-])[O-].O=C1CCC(N2Cc3c(OCc4ccc(CBr)cc4)cccc3C2=O)C(=O)N1.[K+].[K+].[K+]
InChIInChI=1S/2C22H23BrN2O5.C21H19BrN2O4.C14H16N2O5.C8H8Br2.C4H8O.C4H10O.CH2O3.2CH4.3K/c2*1-29-20(26)10-9-18(21(24)27)25-12-17-16(22(25)28)3-2-4-19(17)30-13-15-7-5-14(11-23)6-8-15;22-10-13-4-6-14(7-5-13)12-28-18-3-1-2-15-16(18)11-24(21(15)27)17-8-9-19(25)23-20(17)26;1-21-12(18)6-5-10(13(15)19)16-7-9-8(14(16)20)3-2-4-11(9)17;9-5-7-1-2-8(6-10)4-3-7;1-2-4-5-3-1;1-4(2,3)5;2-1(3)4;;;;;/h2*2-8,18H,9-13H2,1H3,(H2,24,27);1-7,17H,8-12H2,(H,23,25,26);2-4,10,17H,5-7H2,1H3,(H2,15,19);1-4H,5-6H2;1-4H2;5H,1-3H3;(H2,2,3,4);2*1H4;;;/q;;;;;;;;;;3*+1/p-2
InChIKeyPNSHODUTCMAHSB-UHFFFAOYSA-L
XLogP3.81
TPSA476.15 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds30
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002305.84
LogP ≤ 53.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tripotassium;1,4-bis(bromomethyl)benzene;3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane;bis(methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate);methyl 5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;2-methylpropan-2-ol;oxolane;carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tripotassium;1,4-bis(bromomethyl)benzene;3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane;bis(methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate);methyl 5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;2-methylpropan-2-ol;oxolane;carbonate?
The IUPAC name of tripotassium;1,4-bis(bromomethyl)benzene;3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane;bis(methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate);methyl 5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;2-methylpropan-2-ol;oxolane;carbonate (CID 158632815) is tripotassium;1,4-bis(bromomethyl)benzene;3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane;bis(methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate);methyl 5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;2-methylpropan-2-ol;oxolane;carbonate.
What is the SMILES notation for tripotassium;1,4-bis(bromomethyl)benzene;3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane;bis(methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate);methyl 5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;2-methylpropan-2-ol;oxolane;carbonate?
The canonical SMILES for tripotassium;1,4-bis(bromomethyl)benzene;3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane;bis(methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate);methyl 5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;2-methylpropan-2-ol;oxolane;carbonate is BrCc1ccc(CBr)cc1.C.C.C1CCOC1.CC(C)(C)O.COC(=O)CCC(C(N)=O)N1Cc2c(O)cccc2C1=O.COC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CBr)cc3)cccc2C1=O.COC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CBr)cc3)cccc2C1=O.O=C([O-])[O-].O=C1CCC(N2Cc3c(OCc4ccc(CBr)cc4)cccc3C2=O)C(=O)N1.[K+].[K+].[K+].
What is the InChIKey of tripotassium;1,4-bis(bromomethyl)benzene;3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane;bis(methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate);methyl 5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;2-methylpropan-2-ol;oxolane;carbonate?
The InChIKey is PNSHODUTCMAHSB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H23BrN2O5.C21H19BrN2O4.C14H16N2O5.C8H8Br2.C4H8O.C4H10O.CH2O3.2CH4.3K/c2*1-29-20(26)10-9-18(21(24)27)25-12-17-16(22(25)28)3-2-4-19(17)30-13-15-7-5-14(11-23)6-8-15;22-10-13-4-6-14(7-5-13)12-28-18-3-1-2-15-16(18)11-24(21(15)27)17-8-9-19(25)23-20(17)26;1-21-12(18)6-5-10(13(15)19)16-7-9-8(14(16)20)3-2-4-11(9)17;9-5-7-1-2-8(6-10)4-3-7;1-2-4-5-3-1;1-4(2,3)5;2-1(3)4;;;;;/h2*2-8,18H,9-13H2,1H3,(H2,24,27);1-7,17H,8-12H2,(H,23,25,26);2-4,10,17H,5-7H2,1H3,(H2,15,19);1-4H,5-6H2;1-4H2;5H,1-3H3;(H2,2,3,4);2*1H4;;;/q;;;;;;;;;;3*+1/p-2.
What are the key properties of tripotassium;1,4-bis(bromomethyl)benzene;3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane;bis(methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate);methyl 5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;2-methylpropan-2-ol;oxolane;carbonate?
tripotassium;1,4-bis(bromomethyl)benzene;3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane;bis(methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate);methyl 5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;2-methylpropan-2-ol;oxolane;carbonate has a molecular weight of 2305.84 g/mol, XLogP of 3.81, 30 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;1,4-bis(bromomethyl)benzene;3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane;bis(methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate);methyl 5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;2-methylpropan-2-ol;oxolane;carbonate is sourced from PubChem (CID 158632815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).