(E)-4-[(4Z,6E)-8-(2-fluoro-4-methylbenzene-6-id-1-yl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]-N-methylbut-2-en-2-amine;3-methyloctane;propane;uranium

C32H53FN2U — CID 167492763

IUPAC(E)-4-[(4Z,6E)-8-(2-fluoro-4-methylbenzene-6-id-1-yl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]-N-methylbut-2-en-2-amine;3-methyloctane;propane;uranium
SMILESCCC.CCCCCC(C)CC.CN/C(C)=C/C/[N+]1=C(c2[c-]cc(C)cc2F)/C(C)=C\C=C/CC1.[U]
InChIInChI=1S/C20H25FN2.C9H20.C3H8.U/c1-15-9-10-18(19(21)14-15)20-16(2)8-6-5-7-12-23(20)13-11-17(3)22-4;1-4-6-7-8-9(3)5-2;1-3-2;/h5-6,8-9,11,14,22H,7,12-13H2,1-4H3;9H,4-8H2,1-3H3;3H2,1-2H3;/b6-5-,16-8-,17-11+,23-20-;;;
InChIKeyBHHFNYYKLWTHTB-HHPZNWFKSA-N
MW722.82 g/mol
LogP8.79
Rot. Bonds9

About (E)-4-[(4Z,6E)-8-(2-fluoro-4-methylbenzene-6-id-1-yl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]-N-methylbut-2-en-2-amine;3-methyloctane;propane;uranium

(E)-4-[(4Z,6E)-8-(2-fluoro-4-methylbenzene-6-id-1-yl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]-N-methylbut-2-en-2-amine;3-methyloctane;propane;uranium (PubChem CID 167492763) has the molecular formula C32H53FN2U and a molecular weight of 722.82 g/mol. Its IUPAC name is (E)-4-[(4Z,6E)-8-(2-fluoro-4-methylbenzene-6-id-1-yl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]-N-methylbut-2-en-2-amine;3-methyloctane;propane;uranium.

Molecular Properties

Compound Name(E)-4-[(4Z,6E)-8-(2-fluoro-4-methylbenzene-6-id-1-yl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]-N-methylbut-2-en-2-amine;3-methyloctane;propane;uranium
PubChem CID167492763
Molecular FormulaC32H53FN2U
Molecular Weight722.82 g/mol
Exact Mass722.47
IUPAC Name(E)-4-[(4Z,6E)-8-(2-fluoro-4-methylbenzene-6-id-1-yl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]-N-methylbut-2-en-2-amine;3-methyloctane;propane;uranium
SMILESCCC.CCCCCC(C)CC.CN/C(C)=C/C/[N+]1=C(c2[c-]cc(C)cc2F)/C(C)=C\C=C/CC1.[U]
InChIInChI=1S/C20H25FN2.C9H20.C3H8.U/c1-15-9-10-18(19(21)14-15)20-16(2)8-6-5-7-12-23(20)13-11-17(3)22-4;1-4-6-7-8-9(3)5-2;1-3-2;/h5-6,8-9,11,14,22H,7,12-13H2,1-4H3;9H,4-8H2,1-3H3;3H2,1-2H3;/b6-5-,16-8-,17-11+,23-20-;;;
InChIKeyBHHFNYYKLWTHTB-HHPZNWFKSA-N
XLogP8.79
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.82
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (E)-4-[(4Z,6E)-8-(2-fluoro-4-methylbenzene-6-id-1-yl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]-N-methylbut-2-en-2-amine;3-methyloctane;propane;uranium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4Z,6E)-8-(2-fluoro-4-methylbenzene-6-id-1-yl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]-N-methylbut-2-en-2-amine;3-methyloctane;propane;uranium?
The IUPAC name of (E)-4-[(4Z,6E)-8-(2-fluoro-4-methylbenzene-6-id-1-yl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]-N-methylbut-2-en-2-amine;3-methyloctane;propane;uranium (CID 167492763) is (E)-4-[(4Z,6E)-8-(2-fluoro-4-methylbenzene-6-id-1-yl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]-N-methylbut-2-en-2-amine;3-methyloctane;propane;uranium.
What is the SMILES notation for (E)-4-[(4Z,6E)-8-(2-fluoro-4-methylbenzene-6-id-1-yl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]-N-methylbut-2-en-2-amine;3-methyloctane;propane;uranium?
The canonical SMILES for (E)-4-[(4Z,6E)-8-(2-fluoro-4-methylbenzene-6-id-1-yl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]-N-methylbut-2-en-2-amine;3-methyloctane;propane;uranium is CCC.CCCCCC(C)CC.CN/C(C)=C/C/[N+]1=C(c2[c-]cc(C)cc2F)/C(C)=C\C=C/CC1.[U].
What is the InChIKey of (E)-4-[(4Z,6E)-8-(2-fluoro-4-methylbenzene-6-id-1-yl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]-N-methylbut-2-en-2-amine;3-methyloctane;propane;uranium?
The InChIKey is BHHFNYYKLWTHTB-HHPZNWFKSA-N. The full InChI is InChI=1S/C20H25FN2.C9H20.C3H8.U/c1-15-9-10-18(19(21)14-15)20-16(2)8-6-5-7-12-23(20)13-11-17(3)22-4;1-4-6-7-8-9(3)5-2;1-3-2;/h5-6,8-9,11,14,22H,7,12-13H2,1-4H3;9H,4-8H2,1-3H3;3H2,1-2H3;/b6-5-,16-8-,17-11+,23-20-;;;.
What are the key properties of (E)-4-[(4Z,6E)-8-(2-fluoro-4-methylbenzene-6-id-1-yl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]-N-methylbut-2-en-2-amine;3-methyloctane;propane;uranium?
(E)-4-[(4Z,6E)-8-(2-fluoro-4-methylbenzene-6-id-1-yl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]-N-methylbut-2-en-2-amine;3-methyloctane;propane;uranium has a molecular weight of 722.82 g/mol, XLogP of 8.79, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4Z,6E)-8-(2-fluoro-4-methylbenzene-6-id-1-yl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]-N-methylbut-2-en-2-amine;3-methyloctane;propane;uranium is sourced from PubChem (CID 167492763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).