benzene;2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate;1-oxidopyridin-1-ium;oxygen(2-);uranium

C56H77N4O5U-5 — CID 139123342

IUPACbenzene;2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate;1-oxidopyridin-1-ium;oxygen(2-);uranium
SMILESCc1cc(CN2CCN(Cc3cc(C)cc(CC(C)(C)C)c3[O-])CCN(Cc3cc(C)cc(CC(C)(C)C)c3[O-])CC2)c([O-])c(CC(C)(C)C)c1.[O-2].[O-][n+]1ccccc1.[U].c1ccccc1
InChIInChI=1S/C45H69N3O3.C6H6.C5H5NO.O.U/c1-31-19-34(25-43(4,5)6)40(49)37(22-31)28-46-13-15-47(29-38-23-32(2)20-35(41(38)50)26-44(7,8)9)17-18-48(16-14-46)30-39-24-33(3)21-36(42(39)51)27-45(10,11)12;1-2-4-6-5-3-1;7-6-4-2-1-3-5-6;;/h19-24,49-51H,13-18,25-30H2,1-12H3;1-6H;1-5H;;/q;;;-2;/p-3
InChIKeyIDTPWQGRANFSMB-UHFFFAOYSA-K
MW1124.28 g/mol
LogP9.31
Rot. Bonds9

About benzene;2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate;1-oxidopyridin-1-ium;oxygen(2-);uranium

benzene;2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate;1-oxidopyridin-1-ium;oxygen(2-);uranium (PubChem CID 139123342) has the molecular formula C56H77N4O5U-5 and a molecular weight of 1124.28 g/mol. Its IUPAC name is benzene;2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate;1-oxidopyridin-1-ium;oxygen(2-);uranium.

Molecular Properties

Compound Namebenzene;2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate;1-oxidopyridin-1-ium;oxygen(2-);uranium
PubChem CID139123342
Molecular FormulaC56H77N4O5U-5
Molecular Weight1124.28 g/mol
Exact Mass1123.64
IUPAC Namebenzene;2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate;1-oxidopyridin-1-ium;oxygen(2-);uranium
SMILESCc1cc(CN2CCN(Cc3cc(C)cc(CC(C)(C)C)c3[O-])CCN(Cc3cc(C)cc(CC(C)(C)C)c3[O-])CC2)c([O-])c(CC(C)(C)C)c1.[O-2].[O-][n+]1ccccc1.[U].c1ccccc1
InChIInChI=1S/C45H69N3O3.C6H6.C5H5NO.O.U/c1-31-19-34(25-43(4,5)6)40(49)37(22-31)28-46-13-15-47(29-38-23-32(2)20-35(41(38)50)26-44(7,8)9)17-18-48(16-14-46)30-39-24-33(3)21-36(42(39)51)27-45(10,11)12;1-2-4-6-5-3-1;7-6-4-2-1-3-5-6;;/h19-24,49-51H,13-18,25-30H2,1-12H3;1-6H;1-5H;;/q;;;-2;/p-3
InChIKeyIDTPWQGRANFSMB-UHFFFAOYSA-K
XLogP9.31
TPSA134.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001124.28
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze benzene;2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate;1-oxidopyridin-1-ium;oxygen(2-);uranium with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene;2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate;1-oxidopyridin-1-ium;oxygen(2-);uranium?
The IUPAC name of benzene;2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate;1-oxidopyridin-1-ium;oxygen(2-);uranium (CID 139123342) is benzene;2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate;1-oxidopyridin-1-ium;oxygen(2-);uranium.
What is the SMILES notation for benzene;2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate;1-oxidopyridin-1-ium;oxygen(2-);uranium?
The canonical SMILES for benzene;2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate;1-oxidopyridin-1-ium;oxygen(2-);uranium is Cc1cc(CN2CCN(Cc3cc(C)cc(CC(C)(C)C)c3[O-])CCN(Cc3cc(C)cc(CC(C)(C)C)c3[O-])CC2)c([O-])c(CC(C)(C)C)c1.[O-2].[O-][n+]1ccccc1.[U].c1ccccc1.
What is the InChIKey of benzene;2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate;1-oxidopyridin-1-ium;oxygen(2-);uranium?
The InChIKey is IDTPWQGRANFSMB-UHFFFAOYSA-K. The full InChI is InChI=1S/C45H69N3O3.C6H6.C5H5NO.O.U/c1-31-19-34(25-43(4,5)6)40(49)37(22-31)28-46-13-15-47(29-38-23-32(2)20-35(41(38)50)26-44(7,8)9)17-18-48(16-14-46)30-39-24-33(3)21-36(42(39)51)27-45(10,11)12;1-2-4-6-5-3-1;7-6-4-2-1-3-5-6;;/h19-24,49-51H,13-18,25-30H2,1-12H3;1-6H;1-5H;;/q;;;-2;/p-3.
What are the key properties of benzene;2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate;1-oxidopyridin-1-ium;oxygen(2-);uranium?
benzene;2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate;1-oxidopyridin-1-ium;oxygen(2-);uranium has a molecular weight of 1124.28 g/mol, XLogP of 9.31, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate;1-oxidopyridin-1-ium;oxygen(2-);uranium is sourced from PubChem (CID 139123342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).