[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2,4,6-trimethylbenzoate

C20H30NO2+ — CID 11909239

IUPAC[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OC[C@H]2CCC[NH+]3CCCC[C@H]23)c(C)c1
InChIInChI=1S/C20H29NO2/c1-14-11-15(2)19(16(3)12-14)20(22)23-13-17-7-6-10-21-9-5-4-8-18(17)21/h11-12,17-18H,4-10,13H2,1-3H3/p+1/t17-,18-/m1/s1
InChIKeyXKNGNLUBHDCEQV-QZTJIDSGSA-O
MW316.47 g/mol
LogP2.62
Rot. Bonds3

About [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2,4,6-trimethylbenzoate

[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2,4,6-trimethylbenzoate (PubChem CID 11909239) has the molecular formula C20H30NO2+ and a molecular weight of 316.47 g/mol. Its IUPAC name is [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2,4,6-trimethylbenzoate
PubChem CID11909239
Molecular FormulaC20H30NO2+
Molecular Weight316.47 g/mol
Exact Mass316.23
IUPAC Name[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OC[C@H]2CCC[NH+]3CCCC[C@H]23)c(C)c1
InChIInChI=1S/C20H29NO2/c1-14-11-15(2)19(16(3)12-14)20(22)23-13-17-7-6-10-21-9-5-4-8-18(17)21/h11-12,17-18H,4-10,13H2,1-3H3/p+1/t17-,18-/m1/s1
InChIKeyXKNGNLUBHDCEQV-QZTJIDSGSA-O
XLogP2.62
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2,4,6-trimethylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2,4,6-trimethylbenzoate?
The IUPAC name of [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2,4,6-trimethylbenzoate (CID 11909239) is [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2,4,6-trimethylbenzoate.
What is the SMILES notation for [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2,4,6-trimethylbenzoate?
The canonical SMILES for [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)OC[C@H]2CCC[NH+]3CCCC[C@H]23)c(C)c1.
What is the InChIKey of [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2,4,6-trimethylbenzoate?
The InChIKey is XKNGNLUBHDCEQV-QZTJIDSGSA-O. The full InChI is InChI=1S/C20H29NO2/c1-14-11-15(2)19(16(3)12-14)20(22)23-13-17-7-6-10-21-9-5-4-8-18(17)21/h11-12,17-18H,4-10,13H2,1-3H3/p+1/t17-,18-/m1/s1.
What are the key properties of [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2,4,6-trimethylbenzoate?
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2,4,6-trimethylbenzoate has a molecular weight of 316.47 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2,4,6-trimethylbenzoate is sourced from PubChem (CID 11909239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).