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

C21H32NO2+ — CID 6953497

IUPAC[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4,5-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OC[C@@H]2CCC[N+]3(C)CCCC[C@H]23)cc1C
InChIInChI=1S/C21H32NO2/c1-15-12-17(3)19(13-16(15)2)21(23)24-14-18-8-7-11-22(4)10-6-5-9-20(18)22/h12-13,18,20H,5-11,14H2,1-4H3/q+1/t18-,20+,22?/m0/s1
InChIKeyHXRDLTAYKDJZSA-RUYIAYPLSA-N
MW330.49 g/mol
LogP4.18
Rot. Bonds3

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

[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4,5-trimethylbenzoate (PubChem CID 6953497) has the molecular formula C21H32NO2+ and a molecular weight of 330.49 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 2,4,5-trimethylbenzoate.

Molecular Properties

Compound Name[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4,5-trimethylbenzoate
PubChem CID6953497
Molecular FormulaC21H32NO2+
Molecular Weight330.49 g/mol
Exact Mass330.24
IUPAC Name[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4,5-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OC[C@@H]2CCC[N+]3(C)CCCC[C@H]23)cc1C
InChIInChI=1S/C21H32NO2/c1-15-12-17(3)19(13-16(15)2)21(23)24-14-18-8-7-11-22(4)10-6-5-9-20(18)22/h12-13,18,20H,5-11,14H2,1-4H3/q+1/t18-,20+,22?/m0/s1
InChIKeyHXRDLTAYKDJZSA-RUYIAYPLSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,4,5-trimethylbenzoate with MolForge

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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 2,4,5-trimethylbenzoate?
The IUPAC name of [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4,5-trimethylbenzoate (CID 6953497) is [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4,5-trimethylbenzoate.
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 2,4,5-trimethylbenzoate?
The canonical SMILES for [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4,5-trimethylbenzoate is Cc1cc(C)c(C(=O)OC[C@@H]2CCC[N+]3(C)CCCC[C@H]23)cc1C.
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 2,4,5-trimethylbenzoate?
The InChIKey is HXRDLTAYKDJZSA-RUYIAYPLSA-N. The full InChI is InChI=1S/C21H32NO2/c1-15-12-17(3)19(13-16(15)2)21(23)24-14-18-8-7-11-22(4)10-6-5-9-20(18)22/h12-13,18,20H,5-11,14H2,1-4H3/q+1/t18-,20+,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 2,4,5-trimethylbenzoate?
[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4,5-trimethylbenzoate has a molecular weight of 330.49 g/mol, XLogP of 4.18, 3 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 2,4,5-trimethylbenzoate is sourced from PubChem (CID 6953497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).