1,4-dimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-1-ium

C11H20N+ — CID 89324180

IUPAC1,4-dimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-1-ium
SMILESCC1CC[N+](C)=C2CCCCC21
InChIInChI=1S/C11H20N/c1-9-7-8-12(2)11-6-4-3-5-10(9)11/h9-10H,3-8H2,1-2H3/q+1
InChIKeyTZGIOXHJKGGJAK-UHFFFAOYSA-N
MW166.29 g/mol
LogP2.30
Rot. Bonds

About 1,4-dimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-1-ium

1,4-dimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-1-ium (PubChem CID 89324180) has the molecular formula C11H20N+ and a molecular weight of 166.29 g/mol. Its IUPAC name is 1,4-dimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-1-ium.

Molecular Properties

Compound Name1,4-dimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-1-ium
PubChem CID89324180
Molecular FormulaC11H20N+
Molecular Weight166.29 g/mol
Exact Mass166.16
IUPAC Name1,4-dimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-1-ium
SMILESCC1CC[N+](C)=C2CCCCC21
InChIInChI=1S/C11H20N/c1-9-7-8-12(2)11-6-4-3-5-10(9)11/h9-10H,3-8H2,1-2H3/q+1
InChIKeyTZGIOXHJKGGJAK-UHFFFAOYSA-N
XLogP2.30
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.29
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 15555488
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CID 71400802
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CID 71400803
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CID 22154996
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CID 23558737
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CID 58299405

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-1-ium?
The IUPAC name of 1,4-dimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-1-ium (CID 89324180) is 1,4-dimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-1-ium.
What is the SMILES notation for 1,4-dimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-1-ium?
The canonical SMILES for 1,4-dimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-1-ium is CC1CC[N+](C)=C2CCCCC21.
What is the InChIKey of 1,4-dimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-1-ium?
The InChIKey is TZGIOXHJKGGJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N/c1-9-7-8-12(2)11-6-4-3-5-10(9)11/h9-10H,3-8H2,1-2H3/q+1.
What are the key properties of 1,4-dimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-1-ium?
1,4-dimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-1-ium has a molecular weight of 166.29 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-1-ium is sourced from PubChem (CID 89324180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).