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;ethoxyethane;uranium(3+)

C53H86N3O5U — CID 139123340

IUPAC2-[[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;ethoxyethane;uranium(3+)
SMILESCCOCC.CCOCC.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.[U+3]
InChIInChI=1S/C45H69N3O3.2C4H10O.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;2*1-3-5-4-2;/h19-24,49-51H,13-18,25-30H2,1-12H3;2*3-4H2,1-2H3;/q;;;+3/p-3
InChIKeyYNTUQXCBTJBKRG-UHFFFAOYSA-K
MW1083.32 g/mol
LogP9.50
Rot. Bonds13

About 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;ethoxyethane;uranium(3+)

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;ethoxyethane;uranium(3+) (PubChem CID 139123340) has the molecular formula C53H86N3O5U and a molecular weight of 1083.32 g/mol. Its IUPAC name is 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;ethoxyethane;uranium(3+).

Molecular Properties

Compound Name2-[[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;ethoxyethane;uranium(3+)
PubChem CID139123340
Molecular FormulaC53H86N3O5U
Molecular Weight1083.32 g/mol
Exact Mass1082.71
IUPAC Name2-[[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;ethoxyethane;uranium(3+)
SMILESCCOCC.CCOCC.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.[U+3]
InChIInChI=1S/C45H69N3O3.2C4H10O.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;2*1-3-5-4-2;/h19-24,49-51H,13-18,25-30H2,1-12H3;2*3-4H2,1-2H3;/q;;;+3/p-3
InChIKeyYNTUQXCBTJBKRG-UHFFFAOYSA-K
XLogP9.50
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001083.32
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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;ethoxyethane;uranium(3+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;ethoxyethane;uranium(3+)?
The IUPAC name of 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;ethoxyethane;uranium(3+) (CID 139123340) is 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;ethoxyethane;uranium(3+).
What is the SMILES notation for 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;ethoxyethane;uranium(3+)?
The canonical SMILES for 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;ethoxyethane;uranium(3+) is CCOCC.CCOCC.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.[U+3].
What is the InChIKey of 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;ethoxyethane;uranium(3+)?
The InChIKey is YNTUQXCBTJBKRG-UHFFFAOYSA-K. The full InChI is InChI=1S/C45H69N3O3.2C4H10O.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;2*1-3-5-4-2;/h19-24,49-51H,13-18,25-30H2,1-12H3;2*3-4H2,1-2H3;/q;;;+3/p-3.
What are the key properties of 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;ethoxyethane;uranium(3+)?
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;ethoxyethane;uranium(3+) has a molecular weight of 1083.32 g/mol, XLogP of 9.50, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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;ethoxyethane;uranium(3+) is sourced from PubChem (CID 139123340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).