methyl 2-(3-ethyl-9,10-dimethoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-2-yl)acetate

C20H24NO4+ — CID 172864464

IUPACmethyl 2-(3-ethyl-9,10-dimethoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-2-yl)acetate
SMILESCCc1c[n+]2c(cc1CC(=O)OC)-c1cc(OC)c(OC)cc1CC2
InChIInChI=1S/C20H24NO4/c1-5-13-12-21-7-6-14-9-18(23-2)19(24-3)11-16(14)17(21)8-15(13)10-20(22)25-4/h8-9,11-12H,5-7,10H2,1-4H3/q+1
InChIKeyQEJREMALKALLDR-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.49
Rot. Bonds5

About methyl 2-(3-ethyl-9,10-dimethoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-2-yl)acetate

methyl 2-(3-ethyl-9,10-dimethoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-2-yl)acetate (PubChem CID 172864464) has the molecular formula C20H24NO4+ and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 2-(3-ethyl-9,10-dimethoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-ethyl-9,10-dimethoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-2-yl)acetate
PubChem CID172864464
Molecular FormulaC20H24NO4+
Molecular Weight342.42 g/mol
Exact Mass342.17
IUPAC Namemethyl 2-(3-ethyl-9,10-dimethoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-2-yl)acetate
SMILESCCc1c[n+]2c(cc1CC(=O)OC)-c1cc(OC)c(OC)cc1CC2
InChIInChI=1S/C20H24NO4/c1-5-13-12-21-7-6-14-9-18(23-2)19(24-3)11-16(14)17(21)8-15(13)10-20(22)25-4/h8-9,11-12H,5-7,10H2,1-4H3/q+1
InChIKeyQEJREMALKALLDR-UHFFFAOYSA-N
XLogP2.49
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-ethyl-9,10-dimethoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-2-yl)acetate?
The IUPAC name of methyl 2-(3-ethyl-9,10-dimethoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-2-yl)acetate (CID 172864464) is methyl 2-(3-ethyl-9,10-dimethoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-2-yl)acetate.
What is the SMILES notation for methyl 2-(3-ethyl-9,10-dimethoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-2-yl)acetate?
The canonical SMILES for methyl 2-(3-ethyl-9,10-dimethoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-2-yl)acetate is CCc1c[n+]2c(cc1CC(=O)OC)-c1cc(OC)c(OC)cc1CC2.
What is the InChIKey of methyl 2-(3-ethyl-9,10-dimethoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-2-yl)acetate?
The InChIKey is QEJREMALKALLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24NO4/c1-5-13-12-21-7-6-14-9-18(23-2)19(24-3)11-16(14)17(21)8-15(13)10-20(22)25-4/h8-9,11-12H,5-7,10H2,1-4H3/q+1.
What are the key properties of methyl 2-(3-ethyl-9,10-dimethoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-2-yl)acetate?
methyl 2-(3-ethyl-9,10-dimethoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-2-yl)acetate has a molecular weight of 342.42 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-ethyl-9,10-dimethoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-2-yl)acetate is sourced from PubChem (CID 172864464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).