[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-naphthalen-1-ylacetate

C23H30NO2+ — CID 124871568

IUPAC[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-naphthalen-1-ylacetate
SMILESC[N@+]12CCCC[C@H]1[C@@H](COC(=O)Cc1cccc3ccccc13)CCC2
InChIInChI=1S/C23H30NO2/c1-24-14-5-4-13-22(24)20(11-7-15-24)17-26-23(25)16-19-10-6-9-18-8-2-3-12-21(18)19/h2-3,6,8-10,12,20,22H,4-5,7,11,13-17H2,1H3/q+1/t20-,22+,24-/m1/s1
InChIKeyFQTGQVXSCBPNGP-JCTONOIOSA-N
MW352.50 g/mol
LogP4.33
Rot. Bonds4

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

[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-naphthalen-1-ylacetate (PubChem CID 124871568) has the molecular formula C23H30NO2+ and a molecular weight of 352.50 g/mol. Its IUPAC name is [(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-naphthalen-1-ylacetate.

Molecular Properties

Compound Name[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-naphthalen-1-ylacetate
PubChem CID124871568
Molecular FormulaC23H30NO2+
Molecular Weight352.50 g/mol
Exact Mass352.23
IUPAC Name[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-naphthalen-1-ylacetate
SMILESC[N@+]12CCCC[C@H]1[C@@H](COC(=O)Cc1cccc3ccccc13)CCC2
InChIInChI=1S/C23H30NO2/c1-24-14-5-4-13-22(24)20(11-7-15-24)17-26-23(25)16-19-10-6-9-18-8-2-3-12-21(18)19/h2-3,6,8-10,12,20,22H,4-5,7,11,13-17H2,1H3/q+1/t20-,22+,24-/m1/s1
InChIKeyFQTGQVXSCBPNGP-JCTONOIOSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-naphthalen-1-ylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-naphthalen-1-ylacetate?
The IUPAC name of [(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-naphthalen-1-ylacetate (CID 124871568) is [(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-naphthalen-1-ylacetate.
What is the SMILES notation for [(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-naphthalen-1-ylacetate?
The canonical SMILES for [(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-naphthalen-1-ylacetate is C[N@+]12CCCC[C@H]1[C@@H](COC(=O)Cc1cccc3ccccc13)CCC2.
What is the InChIKey of [(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-naphthalen-1-ylacetate?
The InChIKey is FQTGQVXSCBPNGP-JCTONOIOSA-N. The full InChI is InChI=1S/C23H30NO2/c1-24-14-5-4-13-22(24)20(11-7-15-24)17-26-23(25)16-19-10-6-9-18-8-2-3-12-21(18)19/h2-3,6,8-10,12,20,22H,4-5,7,11,13-17H2,1H3/q+1/t20-,22+,24-/m1/s1.
What are the key properties of [(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-naphthalen-1-ylacetate?
[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-naphthalen-1-ylacetate has a molecular weight of 352.50 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-naphthalen-1-ylacetate is sourced from PubChem (CID 124871568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).