[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl (E)-3-phenylprop-2-enoate iodide

C20H28INO2 — CID 44659456

IUPAC[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl (E)-3-phenylprop-2-enoate iodide
SMILESC[N+]12CCCC[C@@H]1[C@H](COC(=O)/C=C/c1ccccc1)CCC2.[I-]
InChIInChI=1S/C20H28NO2.HI/c1-21-14-6-5-11-19(21)18(10-7-15-21)16-23-20(22)13-12-17-8-3-2-4-9-17;/h2-4,8-9,12-13,18-19H,5-7,10-11,14-16H2,1H3;1H/q+1;/p-1/b13-12+;/t18-,19+,21?;/m0./s1
InChIKeyRQSJKPVNNULLOY-CSFJXTAPSA-M
MW441.35 g/mol
LogP0.66
Rot. Bonds4

About [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl (E)-3-phenylprop-2-enoate iodide

[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl (E)-3-phenylprop-2-enoate iodide (PubChem CID 44659456) has the molecular formula C20H28INO2 and a molecular weight of 441.35 g/mol. Its IUPAC name is [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl (E)-3-phenylprop-2-enoate iodide.

Molecular Properties

Compound Name[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl (E)-3-phenylprop-2-enoate iodide
PubChem CID44659456
Molecular FormulaC20H28INO2
Molecular Weight441.35 g/mol
Exact Mass441.12
IUPAC Name[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl (E)-3-phenylprop-2-enoate iodide
SMILESC[N+]12CCCC[C@@H]1[C@H](COC(=O)/C=C/c1ccccc1)CCC2.[I-]
InChIInChI=1S/C20H28NO2.HI/c1-21-14-6-5-11-19(21)18(10-7-15-21)16-23-20(22)13-12-17-8-3-2-4-9-17;/h2-4,8-9,12-13,18-19H,5-7,10-11,14-16H2,1H3;1H/q+1;/p-1/b13-12+;/t18-,19+,21?;/m0./s1
InChIKeyRQSJKPVNNULLOY-CSFJXTAPSA-M
XLogP0.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl (E)-3-phenylprop-2-enoate iodide with MolForge

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Related Compounds

oxan-2-ylmethyl 3-phenylprop-2-enoate
CID 73083639
9H-fluoren-9-ylmethyl 3-phenylprop-2-enoate
CID 91551203
[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 1,3-benzodioxole-5-carboxylate
CID 124766486
[(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] (E)-3-phenylprop-2-enoate
CID 7721930
[(1S,3R)-2,2-dichloro-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]cyclopropyl]methyl (E)-3-phenylprop-2-enoate
CID 7897041
[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 6430133
[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 4-butoxy-3-methoxybenzoate
CID 7075805
2-(3-phenylprop-2-enoyloxy)acetic acid
CID 54392103
cyclohexylmethyl (E)-3-(4-aminophenyl)prop-2-enoate
CID 115342526
ethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene
CID 174846165
benzyl 3-phenylprop-2-enoate;2,5-dimethoxyoxolane
CID 70005636
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335

Frequently Asked Questions

What is the IUPAC name of [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl (E)-3-phenylprop-2-enoate iodide?
The IUPAC name of [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl (E)-3-phenylprop-2-enoate iodide (CID 44659456) is [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl (E)-3-phenylprop-2-enoate iodide.
What is the SMILES notation for [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl (E)-3-phenylprop-2-enoate iodide?
The canonical SMILES for [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl (E)-3-phenylprop-2-enoate iodide is C[N+]12CCCC[C@@H]1[C@H](COC(=O)/C=C/c1ccccc1)CCC2.[I-].
What is the InChIKey of [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl (E)-3-phenylprop-2-enoate iodide?
The InChIKey is RQSJKPVNNULLOY-CSFJXTAPSA-M. The full InChI is InChI=1S/C20H28NO2.HI/c1-21-14-6-5-11-19(21)18(10-7-15-21)16-23-20(22)13-12-17-8-3-2-4-9-17;/h2-4,8-9,12-13,18-19H,5-7,10-11,14-16H2,1H3;1H/q+1;/p-1/b13-12+;/t18-,19+,21?;/m0./s1.
What are the key properties of [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl (E)-3-phenylprop-2-enoate iodide?
[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl (E)-3-phenylprop-2-enoate iodide has a molecular weight of 441.35 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl (E)-3-phenylprop-2-enoate iodide is sourced from PubChem (CID 44659456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).