2-[(1S,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 3,4-dimethoxybenzoate

C21H32NO4+ — CID 1097027

IUPAC2-[(1S,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC[C@@H]2CCC[N@+]3(C)CCCC[C@H]23)cc1OC
InChIInChI=1S/C21H32NO4/c1-22-12-5-4-8-18(22)16(7-6-13-22)11-14-26-21(23)17-9-10-19(24-2)20(15-17)25-3/h9-10,15-16,18H,4-8,11-14H2,1-3H3/q+1/t16-,18+,22-/m0/s1
InChIKeySGWSKHBQJXLTAT-CECAUBDESA-N
MW362.49 g/mol
LogP3.66
Rot. Bonds6

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

2-[(1S,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 3,4-dimethoxybenzoate (PubChem CID 1097027) has the molecular formula C21H32NO4+ and a molecular weight of 362.49 g/mol. Its IUPAC name is 2-[(1S,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name2-[(1S,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 3,4-dimethoxybenzoate
PubChem CID1097027
Molecular FormulaC21H32NO4+
Molecular Weight362.49 g/mol
Exact Mass362.23
IUPAC Name2-[(1S,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC[C@@H]2CCC[N@+]3(C)CCCC[C@H]23)cc1OC
InChIInChI=1S/C21H32NO4/c1-22-12-5-4-8-18(22)16(7-6-13-22)11-14-26-21(23)17-9-10-19(24-2)20(15-17)25-3/h9-10,15-16,18H,4-8,11-14H2,1-3H3/q+1/t16-,18+,22-/m0/s1
InChIKeySGWSKHBQJXLTAT-CECAUBDESA-N
XLogP3.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 3,4-dimethoxybenzoate?
The IUPAC name of 2-[(1S,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 3,4-dimethoxybenzoate (CID 1097027) is 2-[(1S,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 3,4-dimethoxybenzoate.
What is the SMILES notation for 2-[(1S,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 3,4-dimethoxybenzoate?
The canonical SMILES for 2-[(1S,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 3,4-dimethoxybenzoate is COc1ccc(C(=O)OCC[C@@H]2CCC[N@+]3(C)CCCC[C@H]23)cc1OC.
What is the InChIKey of 2-[(1S,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 3,4-dimethoxybenzoate?
The InChIKey is SGWSKHBQJXLTAT-CECAUBDESA-N. The full InChI is InChI=1S/C21H32NO4/c1-22-12-5-4-8-18(22)16(7-6-13-22)11-14-26-21(23)17-9-10-19(24-2)20(15-17)25-3/h9-10,15-16,18H,4-8,11-14H2,1-3H3/q+1/t16-,18+,22-/m0/s1.
What are the key properties of 2-[(1S,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 3,4-dimethoxybenzoate?
2-[(1S,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 3,4-dimethoxybenzoate has a molecular weight of 362.49 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 3,4-dimethoxybenzoate is sourced from PubChem (CID 1097027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).