butan-1-one;6-butyl-N-nonan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethane;uranium(2+)

C34H52F3N3O2U — CID 177046610

IUPACbutan-1-one;6-butyl-N-nonan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethane;uranium(2+)
SMILESCCCCCCC(CC)Nc1nnc2c(c1CCCC)CCCOCc1cc(C(F)(F)F)ccc1-2.CCC[C-]=O.[CH2-]C.[U+2]
InChIInChI=1S/C28H40F3N3O.C4H7O.C2H5.U/c1-4-7-9-10-12-22(6-3)32-27-25(13-8-5-2)24-14-11-17-35-19-20-18-21(28(29,30)31)15-16-23(20)26(24)33-34-27;1-2-3-4-5;1-2;/h15-16,18,22H,4-14,17,19H2,1-3H3,(H,32,34);2-3H2,1H3;1H2,2H3;/q;2*-1;+2
InChIKeyYHXLBYOQVMHYCC-UHFFFAOYSA-N
MW829.83 g/mol
LogP9.87
Rot. Bonds13

About butan-1-one;6-butyl-N-nonan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethane;uranium(2+)

butan-1-one;6-butyl-N-nonan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethane;uranium(2+) (PubChem CID 177046610) has the molecular formula C34H52F3N3O2U and a molecular weight of 829.83 g/mol. Its IUPAC name is butan-1-one;6-butyl-N-nonan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethane;uranium(2+).

Molecular Properties

Compound Namebutan-1-one;6-butyl-N-nonan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethane;uranium(2+)
PubChem CID177046610
Molecular FormulaC34H52F3N3O2U
Molecular Weight829.83 g/mol
Exact Mass829.45
IUPAC Namebutan-1-one;6-butyl-N-nonan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethane;uranium(2+)
SMILESCCCCCCC(CC)Nc1nnc2c(c1CCCC)CCCOCc1cc(C(F)(F)F)ccc1-2.CCC[C-]=O.[CH2-]C.[U+2]
InChIInChI=1S/C28H40F3N3O.C4H7O.C2H5.U/c1-4-7-9-10-12-22(6-3)32-27-25(13-8-5-2)24-14-11-17-35-19-20-18-21(28(29,30)31)15-16-23(20)26(24)33-34-27;1-2-3-4-5;1-2;/h15-16,18,22H,4-14,17,19H2,1-3H3,(H,32,34);2-3H2,1H3;1H2,2H3;/q;2*-1;+2
InChIKeyYHXLBYOQVMHYCC-UHFFFAOYSA-N
XLogP9.87
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.83
LogP ≤ 59.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze butan-1-one;6-butyl-N-nonan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethane;uranium(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of butan-1-one;6-butyl-N-nonan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethane;uranium(2+)?
The IUPAC name of butan-1-one;6-butyl-N-nonan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethane;uranium(2+) (CID 177046610) is butan-1-one;6-butyl-N-nonan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethane;uranium(2+).
What is the SMILES notation for butan-1-one;6-butyl-N-nonan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethane;uranium(2+)?
The canonical SMILES for butan-1-one;6-butyl-N-nonan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethane;uranium(2+) is CCCCCCC(CC)Nc1nnc2c(c1CCCC)CCCOCc1cc(C(F)(F)F)ccc1-2.CCC[C-]=O.[CH2-]C.[U+2].
What is the InChIKey of butan-1-one;6-butyl-N-nonan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethane;uranium(2+)?
The InChIKey is YHXLBYOQVMHYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F3N3O.C4H7O.C2H5.U/c1-4-7-9-10-12-22(6-3)32-27-25(13-8-5-2)24-14-11-17-35-19-20-18-21(28(29,30)31)15-16-23(20)26(24)33-34-27;1-2-3-4-5;1-2;/h15-16,18,22H,4-14,17,19H2,1-3H3,(H,32,34);2-3H2,1H3;1H2,2H3;/q;2*-1;+2.
What are the key properties of butan-1-one;6-butyl-N-nonan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethane;uranium(2+)?
butan-1-one;6-butyl-N-nonan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethane;uranium(2+) has a molecular weight of 829.83 g/mol, XLogP of 9.87, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-one;6-butyl-N-nonan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethane;uranium(2+) is sourced from PubChem (CID 177046610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).