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

C9H13NO — CID 138970054

IUPAC(4aR)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium
SMILES[O-][N+]1=CC=C[C@H]2CCCCC21
InChIInChI=1S/C9H13NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7-9H,1-2,4,6H2/t8-,9?/m1/s1
InChIKeyNOMUGDYUXUKHIB-VEDVMXKPSA-N
MW151.21 g/mol
LogP1.70
Rot. Bonds

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

(4aR)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium (PubChem CID 138970054) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (4aR)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium.

Molecular Properties

Compound Name(4aR)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium
PubChem CID138970054
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(4aR)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium
SMILES[O-][N+]1=CC=C[C@H]2CCCCC21
InChIInChI=1S/C9H13NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7-9H,1-2,4,6H2/t8-,9?/m1/s1
InChIKeyNOMUGDYUXUKHIB-VEDVMXKPSA-N
XLogP1.70
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

2-cyclohex-3-en-1-yl-N-cyclohexylethanimine oxide
CID 134876689
(4aR,8aR)-2-methyl-4a,5,6,7,8,8a-hexahydroquinoline
CID 135042631
(4aR,8aR)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium
CID 162420089
(4aR,8aR)-4a,5,6,7,8,8a-hexahydroquinoline
CID 164667482
4a,5,6,7,8,8a-Hexahydroquinoline
CID 20587581
4a,5,6,8a-Tetrahydroquinoline
CID 89208907
8-Methyl-4a,5,6,7,8,8a-hexahydroquinoline
CID 90905842
3,4,4a,5,8,8a-Hexahydroquinoline
CID 91259305
4a,5,8,8a-Tetrahydroquinoline
CID 118068926
7-Methyl-4a,5,6,7,8,8a-hexahydroquinoline
CID 129238576
6-Methyl-4a,5,6,7,8,8a-hexahydroquinoline
CID 137438982
Ethane;8-methyl-4a,5,6,7,8,8a-hexahydroquinoline
CID 144328912

Frequently Asked Questions

What is the IUPAC name of (4aR)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium?
The IUPAC name of (4aR)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium (CID 138970054) is (4aR)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium.
What is the SMILES notation for (4aR)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium?
The canonical SMILES for (4aR)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium is [O-][N+]1=CC=C[C@H]2CCCCC21.
What is the InChIKey of (4aR)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium?
The InChIKey is NOMUGDYUXUKHIB-VEDVMXKPSA-N. The full InChI is InChI=1S/C9H13NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7-9H,1-2,4,6H2/t8-,9?/m1/s1.
What are the key properties of (4aR)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium?
(4aR)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium has a molecular weight of 151.21 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium is sourced from PubChem (CID 138970054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).