(2S,4aR,8aS)-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-one

C10H18NO+ — CID 11860579

IUPAC(2S,4aR,8aS)-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-one
SMILESC[C@H]1CC(=O)[C@@H]2CCCC[C@@H]2[NH2+]1
InChIInChI=1S/C10H17NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h7-9,11H,2-6H2,1H3/p+1/t7-,8+,9-/m0/s1
InChIKeySEAPKWHFVCCJBB-YIZRAAEISA-O
MW168.26 g/mol
LogP0.47
Rot. Bonds

About (2S,4aR,8aS)-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-one

(2S,4aR,8aS)-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-one (PubChem CID 11860579) has the molecular formula C10H18NO+ and a molecular weight of 168.26 g/mol. Its IUPAC name is (2S,4aR,8aS)-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-one.

Molecular Properties

Compound Name(2S,4aR,8aS)-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-one
PubChem CID11860579
Molecular FormulaC10H18NO+
Molecular Weight168.26 g/mol
Exact Mass168.14
IUPAC Name(2S,4aR,8aS)-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-one
SMILESC[C@H]1CC(=O)[C@@H]2CCCC[C@@H]2[NH2+]1
InChIInChI=1S/C10H17NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h7-9,11H,2-6H2,1H3/p+1/t7-,8+,9-/m0/s1
InChIKeySEAPKWHFVCCJBB-YIZRAAEISA-O
XLogP0.47
TPSA33.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,8aS)-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-one?
The IUPAC name of (2S,4aR,8aS)-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-one (CID 11860579) is (2S,4aR,8aS)-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-one.
What is the SMILES notation for (2S,4aR,8aS)-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-one?
The canonical SMILES for (2S,4aR,8aS)-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-one is C[C@H]1CC(=O)[C@@H]2CCCC[C@@H]2[NH2+]1.
What is the InChIKey of (2S,4aR,8aS)-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-one?
The InChIKey is SEAPKWHFVCCJBB-YIZRAAEISA-O. The full InChI is InChI=1S/C10H17NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h7-9,11H,2-6H2,1H3/p+1/t7-,8+,9-/m0/s1.
What are the key properties of (2S,4aR,8aS)-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-one?
(2S,4aR,8aS)-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-one has a molecular weight of 168.26 g/mol, XLogP of 0.47, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,8aS)-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-one is sourced from PubChem (CID 11860579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).