(4aR)-2-(1-methylcyclohexyl)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium

C16H25NO — CID 138970199

IUPAC(4aR)-2-(1-methylcyclohexyl)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium
SMILESCC1(C2=[N+]([O-])C3CCCC[C@@H]3C=C2)CCCCC1
InChIInChI=1S/C16H25NO/c1-16(11-5-2-6-12-16)15-10-9-13-7-3-4-8-14(13)17(15)18/h9-10,13-14H,2-8,11-12H2,1H3/t13-,14?/m1/s1
InChIKeyHLBICFAYLQNXGV-KWCCSABGSA-N
MW247.38 g/mol
LogP4.04
Rot. Bonds1

About (4aR)-2-(1-methylcyclohexyl)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium

(4aR)-2-(1-methylcyclohexyl)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium (PubChem CID 138970199) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (4aR)-2-(1-methylcyclohexyl)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium.

Molecular Properties

Compound Name(4aR)-2-(1-methylcyclohexyl)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium
PubChem CID138970199
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(4aR)-2-(1-methylcyclohexyl)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium
SMILESCC1(C2=[N+]([O-])C3CCCC[C@@H]3C=C2)CCCCC1
InChIInChI=1S/C16H25NO/c1-16(11-5-2-6-12-16)15-10-9-13-7-3-4-8-14(13)17(15)18/h9-10,13-14H,2-8,11-12H2,1H3/t13-,14?/m1/s1
InChIKeyHLBICFAYLQNXGV-KWCCSABGSA-N
XLogP4.04
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4aR)-2-(1-methylcyclohexyl)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

N-cyclohexyl-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-imine
CID 135050320
(E)-N-cyclohexyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide
CID 44517907
(E)-N-cyclohexyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide
CID 177568752

Frequently Asked Questions

What is the IUPAC name of (4aR)-2-(1-methylcyclohexyl)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium?
The IUPAC name of (4aR)-2-(1-methylcyclohexyl)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium (CID 138970199) is (4aR)-2-(1-methylcyclohexyl)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium.
What is the SMILES notation for (4aR)-2-(1-methylcyclohexyl)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium?
The canonical SMILES for (4aR)-2-(1-methylcyclohexyl)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium is CC1(C2=[N+]([O-])C3CCCC[C@@H]3C=C2)CCCCC1.
What is the InChIKey of (4aR)-2-(1-methylcyclohexyl)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium?
The InChIKey is HLBICFAYLQNXGV-KWCCSABGSA-N. The full InChI is InChI=1S/C16H25NO/c1-16(11-5-2-6-12-16)15-10-9-13-7-3-4-8-14(13)17(15)18/h9-10,13-14H,2-8,11-12H2,1H3/t13-,14?/m1/s1.
What are the key properties of (4aR)-2-(1-methylcyclohexyl)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium?
(4aR)-2-(1-methylcyclohexyl)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium has a molecular weight of 247.38 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-2-(1-methylcyclohexyl)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium is sourced from PubChem (CID 138970199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).