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

C19H26Cl2NO3+ — CID 6985663

IUPAC[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-(2,4-dichlorophenoxy)acetate
SMILESC[N+]12CCCC[C@@H]1[C@H](COC(=O)COc1ccc(Cl)cc1Cl)CCC2
InChIInChI=1S/C19H26Cl2NO3/c1-22-9-3-2-6-17(22)14(5-4-10-22)12-25-19(23)13-24-18-8-7-15(20)11-16(18)21/h7-8,11,14,17H,2-6,9-10,12-13H2,1H3/q+1/t14-,17+,22?/m0/s1
InChIKeyAKHPLUPJRABLGT-CYEUYNBRSA-N
MW387.33 g/mol
LogP4.32
Rot. Bonds5

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

[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-(2,4-dichlorophenoxy)acetate (PubChem CID 6985663) has the molecular formula C19H26Cl2NO3+ and a molecular weight of 387.33 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 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

Compound Name[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-(2,4-dichlorophenoxy)acetate
PubChem CID6985663
Molecular FormulaC19H26Cl2NO3+
Molecular Weight387.33 g/mol
Exact Mass386.13
IUPAC Name[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-(2,4-dichlorophenoxy)acetate
SMILESC[N+]12CCCC[C@@H]1[C@H](COC(=O)COc1ccc(Cl)cc1Cl)CCC2
InChIInChI=1S/C19H26Cl2NO3/c1-22-9-3-2-6-17(22)14(5-4-10-22)12-25-19(23)13-24-18-8-7-15(20)11-16(18)21/h7-8,11,14,17H,2-6,9-10,12-13H2,1H3/q+1/t14-,17+,22?/m0/s1
InChIKeyAKHPLUPJRABLGT-CYEUYNBRSA-N
XLogP4.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.33
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-(2,4-dichlorophenoxy)acetate with MolForge

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 3987255
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
1-cyclohexyl-2-(2,4-dichlorophenoxy)ethanone
CID 113220137
2-methylprop-2-enyl 2-(2,4-dichlorophenoxy)acetate
CID 170555198
butyl 2-(2,4-dichlorophenoxy)acetate
CID 7206
N-cyclopentyloxy-2-(2,4-dichlorophenoxy)acetamide
CID 83202778
2-(2,4-dichlorophenoxy)-N-[(1S,2R)-2-(methoxymethyl)cyclopentyl]acetamide
CID 133134780
dodecyl 2-(2,4-dichlorophenoxy)acetate
CID 6454472
hexadecyl 2-(2,4-dichlorophenoxy)acetate
CID 154124758
ethyl 2-(4-chloro-2-cycloheptylphenoxy)acetate
CID 11688175
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 7442783
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 6600969

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 2-(2,4-dichlorophenoxy)acetate?
The IUPAC name of [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-(2,4-dichlorophenoxy)acetate (CID 6985663) is [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-(2,4-dichlorophenoxy)acetate.
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 2-(2,4-dichlorophenoxy)acetate?
The canonical SMILES for [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-(2,4-dichlorophenoxy)acetate is C[N+]12CCCC[C@@H]1[C@H](COC(=O)COc1ccc(Cl)cc1Cl)CCC2.
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 2-(2,4-dichlorophenoxy)acetate?
The InChIKey is AKHPLUPJRABLGT-CYEUYNBRSA-N. The full InChI is InChI=1S/C19H26Cl2NO3/c1-22-9-3-2-6-17(22)14(5-4-10-22)12-25-19(23)13-24-18-8-7-15(20)11-16(18)21/h7-8,11,14,17H,2-6,9-10,12-13H2,1H3/q+1/t14-,17+,22?/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 2-(2,4-dichlorophenoxy)acetate?
[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-(2,4-dichlorophenoxy)acetate has a molecular weight of 387.33 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 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 2-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 6985663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).