(E)-1-N-[(2E,4Z)-1-(2-fluoro-4-methylbenzene-6-id-1-yl)-2-methylhepta-2,4-dienyl]-1-N-methyl-3-N-(2-methyloctan-4-yl)but-2-ene-1,3-diamine;1,1,1-trifluoropropane;uranium

C32H51F4N2U- — CID 167492920

IUPAC(E)-1-N-[(2E,4Z)-1-(2-fluoro-4-methylbenzene-6-id-1-yl)-2-methylhepta-2,4-dienyl]-1-N-methyl-3-N-(2-methyloctan-4-yl)but-2-ene-1,3-diamine;1,1,1-trifluoropropane;uranium
SMILESCC/C=C\C=C(/C)C(c1[c-]cc(C)cc1F)N(C)C/C=C(\C)NC(CCCC)CC(C)C.CCC(F)(F)F.[U]
InChIInChI=1S/C29H46FN2.C3H5F3.U/c1-9-11-13-14-24(6)29(27-17-16-23(5)21-28(27)30)32(8)19-18-25(7)31-26(15-12-10-2)20-22(3)4;1-2-3(4,5)6;/h11,13-14,16,18,21-22,26,29,31H,9-10,12,15,19-20H2,1-8H3;2H2,1H3;/q-1;;/b13-11-,24-14+,25-18+;;
InChIKeyVEUQYUMTBWPWMY-JVYYXVSQSA-N
MW777.79 g/mol
LogP9.88
Rot. Bonds14

About (E)-1-N-[(2E,4Z)-1-(2-fluoro-4-methylbenzene-6-id-1-yl)-2-methylhepta-2,4-dienyl]-1-N-methyl-3-N-(2-methyloctan-4-yl)but-2-ene-1,3-diamine;1,1,1-trifluoropropane;uranium

(E)-1-N-[(2E,4Z)-1-(2-fluoro-4-methylbenzene-6-id-1-yl)-2-methylhepta-2,4-dienyl]-1-N-methyl-3-N-(2-methyloctan-4-yl)but-2-ene-1,3-diamine;1,1,1-trifluoropropane;uranium (PubChem CID 167492920) has the molecular formula C32H51F4N2U- and a molecular weight of 777.79 g/mol. Its IUPAC name is (E)-1-N-[(2E,4Z)-1-(2-fluoro-4-methylbenzene-6-id-1-yl)-2-methylhepta-2,4-dienyl]-1-N-methyl-3-N-(2-methyloctan-4-yl)but-2-ene-1,3-diamine;1,1,1-trifluoropropane;uranium.

Molecular Properties

Compound Name(E)-1-N-[(2E,4Z)-1-(2-fluoro-4-methylbenzene-6-id-1-yl)-2-methylhepta-2,4-dienyl]-1-N-methyl-3-N-(2-methyloctan-4-yl)but-2-ene-1,3-diamine;1,1,1-trifluoropropane;uranium
PubChem CID167492920
Molecular FormulaC32H51F4N2U-
Molecular Weight777.79 g/mol
Exact Mass777.45
IUPAC Name(E)-1-N-[(2E,4Z)-1-(2-fluoro-4-methylbenzene-6-id-1-yl)-2-methylhepta-2,4-dienyl]-1-N-methyl-3-N-(2-methyloctan-4-yl)but-2-ene-1,3-diamine;1,1,1-trifluoropropane;uranium
SMILESCC/C=C\C=C(/C)C(c1[c-]cc(C)cc1F)N(C)C/C=C(\C)NC(CCCC)CC(C)C.CCC(F)(F)F.[U]
InChIInChI=1S/C29H46FN2.C3H5F3.U/c1-9-11-13-14-24(6)29(27-17-16-23(5)21-28(27)30)32(8)19-18-25(7)31-26(15-12-10-2)20-22(3)4;1-2-3(4,5)6;/h11,13-14,16,18,21-22,26,29,31H,9-10,12,15,19-20H2,1-8H3;2H2,1H3;/q-1;;/b13-11-,24-14+,25-18+;;
InChIKeyVEUQYUMTBWPWMY-JVYYXVSQSA-N
XLogP9.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.79
LogP ≤ 59.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-N-[(2E,4Z)-1-(2-fluoro-4-methylbenzene-6-id-1-yl)-2-methylhepta-2,4-dienyl]-1-N-methyl-3-N-(2-methyloctan-4-yl)but-2-ene-1,3-diamine;1,1,1-trifluoropropane;uranium?
The IUPAC name of (E)-1-N-[(2E,4Z)-1-(2-fluoro-4-methylbenzene-6-id-1-yl)-2-methylhepta-2,4-dienyl]-1-N-methyl-3-N-(2-methyloctan-4-yl)but-2-ene-1,3-diamine;1,1,1-trifluoropropane;uranium (CID 167492920) is (E)-1-N-[(2E,4Z)-1-(2-fluoro-4-methylbenzene-6-id-1-yl)-2-methylhepta-2,4-dienyl]-1-N-methyl-3-N-(2-methyloctan-4-yl)but-2-ene-1,3-diamine;1,1,1-trifluoropropane;uranium.
What is the SMILES notation for (E)-1-N-[(2E,4Z)-1-(2-fluoro-4-methylbenzene-6-id-1-yl)-2-methylhepta-2,4-dienyl]-1-N-methyl-3-N-(2-methyloctan-4-yl)but-2-ene-1,3-diamine;1,1,1-trifluoropropane;uranium?
The canonical SMILES for (E)-1-N-[(2E,4Z)-1-(2-fluoro-4-methylbenzene-6-id-1-yl)-2-methylhepta-2,4-dienyl]-1-N-methyl-3-N-(2-methyloctan-4-yl)but-2-ene-1,3-diamine;1,1,1-trifluoropropane;uranium is CC/C=C\C=C(/C)C(c1[c-]cc(C)cc1F)N(C)C/C=C(\C)NC(CCCC)CC(C)C.CCC(F)(F)F.[U].
What is the InChIKey of (E)-1-N-[(2E,4Z)-1-(2-fluoro-4-methylbenzene-6-id-1-yl)-2-methylhepta-2,4-dienyl]-1-N-methyl-3-N-(2-methyloctan-4-yl)but-2-ene-1,3-diamine;1,1,1-trifluoropropane;uranium?
The InChIKey is VEUQYUMTBWPWMY-JVYYXVSQSA-N. The full InChI is InChI=1S/C29H46FN2.C3H5F3.U/c1-9-11-13-14-24(6)29(27-17-16-23(5)21-28(27)30)32(8)19-18-25(7)31-26(15-12-10-2)20-22(3)4;1-2-3(4,5)6;/h11,13-14,16,18,21-22,26,29,31H,9-10,12,15,19-20H2,1-8H3;2H2,1H3;/q-1;;/b13-11-,24-14+,25-18+;;.
What are the key properties of (E)-1-N-[(2E,4Z)-1-(2-fluoro-4-methylbenzene-6-id-1-yl)-2-methylhepta-2,4-dienyl]-1-N-methyl-3-N-(2-methyloctan-4-yl)but-2-ene-1,3-diamine;1,1,1-trifluoropropane;uranium?
(E)-1-N-[(2E,4Z)-1-(2-fluoro-4-methylbenzene-6-id-1-yl)-2-methylhepta-2,4-dienyl]-1-N-methyl-3-N-(2-methyloctan-4-yl)but-2-ene-1,3-diamine;1,1,1-trifluoropropane;uranium has a molecular weight of 777.79 g/mol, XLogP of 9.88, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N-[(2E,4Z)-1-(2-fluoro-4-methylbenzene-6-id-1-yl)-2-methylhepta-2,4-dienyl]-1-N-methyl-3-N-(2-methyloctan-4-yl)but-2-ene-1,3-diamine;1,1,1-trifluoropropane;uranium is sourced from PubChem (CID 167492920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).