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

C19H28NO2+ — CID 11860480

IUPAC[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC[C@H]1CCC[N+]2(C)CCCC[C@H]12
InChIInChI=1S/C19H28NO2/c1-15-8-3-4-10-17(15)19(21)22-14-16-9-7-13-20(2)12-6-5-11-18(16)20/h3-4,8,10,16,18H,5-7,9,11-14H2,1-2H3/q+1/t16-,18-,20?/m1/s1
InChIKeyACPFNADODZHAHS-PGBVBIMESA-N
MW302.44 g/mol
LogP3.56
Rot. Bonds3

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

[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylbenzoate (PubChem CID 11860480) has the molecular formula C19H28NO2+ and a molecular weight of 302.44 g/mol. Its IUPAC name is [(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylbenzoate.

Molecular Properties

Compound Name[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylbenzoate
PubChem CID11860480
Molecular FormulaC19H28NO2+
Molecular Weight302.44 g/mol
Exact Mass302.21
IUPAC Name[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC[C@H]1CCC[N+]2(C)CCCC[C@H]12
InChIInChI=1S/C19H28NO2/c1-15-8-3-4-10-17(15)19(21)22-14-16-9-7-13-20(2)12-6-5-11-18(16)20/h3-4,8,10,16,18H,5-7,9,11-14H2,1-2H3/q+1/t16-,18-,20?/m1/s1
InChIKeyACPFNADODZHAHS-PGBVBIMESA-N
XLogP3.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylbenzoate?
The IUPAC name of [(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylbenzoate (CID 11860480) is [(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylbenzoate.
What is the SMILES notation for [(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylbenzoate?
The canonical SMILES for [(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylbenzoate is Cc1ccccc1C(=O)OC[C@H]1CCC[N+]2(C)CCCC[C@H]12.
What is the InChIKey of [(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylbenzoate?
The InChIKey is ACPFNADODZHAHS-PGBVBIMESA-N. The full InChI is InChI=1S/C19H28NO2/c1-15-8-3-4-10-17(15)19(21)22-14-16-9-7-13-20(2)12-6-5-11-18(16)20/h3-4,8,10,16,18H,5-7,9,11-14H2,1-2H3/q+1/t16-,18-,20?/m1/s1.
What are the key properties of [(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylbenzoate?
[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylbenzoate has a molecular weight of 302.44 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylbenzoate is sourced from PubChem (CID 11860480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).