1-oxido-2,3,4,6,7,8-hexahydroquinolin-1-ium

C9H13NO — CID 11126451

IUPAC1-oxido-2,3,4,6,7,8-hexahydroquinolin-1-ium
SMILES[O-][N+]1=C2CCCC=C2CCC1
InChIInChI=1S/C9H13NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h4H,1-3,5-7H2
InChIKeyHWMDXMZLNFVDEI-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.84
Rot. Bonds

About 1-oxido-2,3,4,6,7,8-hexahydroquinolin-1-ium

1-oxido-2,3,4,6,7,8-hexahydroquinolin-1-ium (PubChem CID 11126451) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 1-oxido-2,3,4,6,7,8-hexahydroquinolin-1-ium.

Molecular Properties

Compound Name1-oxido-2,3,4,6,7,8-hexahydroquinolin-1-ium
PubChem CID11126451
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name1-oxido-2,3,4,6,7,8-hexahydroquinolin-1-ium
SMILES[O-][N+]1=C2CCCC=C2CCC1
InChIInChI=1S/C9H13NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h4H,1-3,5-7H2
InChIKeyHWMDXMZLNFVDEI-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oxido-2,3,4,6,7,8-hexahydroquinolin-1-ium?
The IUPAC name of 1-oxido-2,3,4,6,7,8-hexahydroquinolin-1-ium (CID 11126451) is 1-oxido-2,3,4,6,7,8-hexahydroquinolin-1-ium.
What is the SMILES notation for 1-oxido-2,3,4,6,7,8-hexahydroquinolin-1-ium?
The canonical SMILES for 1-oxido-2,3,4,6,7,8-hexahydroquinolin-1-ium is [O-][N+]1=C2CCCC=C2CCC1.
What is the InChIKey of 1-oxido-2,3,4,6,7,8-hexahydroquinolin-1-ium?
The InChIKey is HWMDXMZLNFVDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h4H,1-3,5-7H2.
What are the key properties of 1-oxido-2,3,4,6,7,8-hexahydroquinolin-1-ium?
1-oxido-2,3,4,6,7,8-hexahydroquinolin-1-ium has a molecular weight of 151.21 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-2,3,4,6,7,8-hexahydroquinolin-1-ium is sourced from PubChem (CID 11126451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).