2,3,4,4a-tetrahydroquinolin-1-ium

C9H12N+ — CID 172996002

IUPAC2,3,4,4a-tetrahydroquinolin-1-ium
SMILESC1=CC2=[NH+]CCCC2C=C1
InChIInChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,8H,3,5,7H2/p+1
InChIKeyKJXBVPFCRTWEDU-UHFFFAOYSA-O
MW134.20 g/mol
LogP0.04
Rot. Bonds

About 2,3,4,4a-tetrahydroquinolin-1-ium

2,3,4,4a-tetrahydroquinolin-1-ium (PubChem CID 172996002) has the molecular formula C9H12N+ and a molecular weight of 134.20 g/mol. Its IUPAC name is 2,3,4,4a-tetrahydroquinolin-1-ium.

Molecular Properties

Compound Name2,3,4,4a-tetrahydroquinolin-1-ium
PubChem CID172996002
Molecular FormulaC9H12N+
Molecular Weight134.20 g/mol
Exact Mass134.10
IUPAC Name2,3,4,4a-tetrahydroquinolin-1-ium
SMILESC1=CC2=[NH+]CCCC2C=C1
InChIInChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,8H,3,5,7H2/p+1
InChIKeyKJXBVPFCRTWEDU-UHFFFAOYSA-O
XLogP0.04
TPSA13.97 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a-tetrahydroquinolin-1-ium?
The IUPAC name of 2,3,4,4a-tetrahydroquinolin-1-ium (CID 172996002) is 2,3,4,4a-tetrahydroquinolin-1-ium.
What is the SMILES notation for 2,3,4,4a-tetrahydroquinolin-1-ium?
The canonical SMILES for 2,3,4,4a-tetrahydroquinolin-1-ium is C1=CC2=[NH+]CCCC2C=C1.
What is the InChIKey of 2,3,4,4a-tetrahydroquinolin-1-ium?
The InChIKey is KJXBVPFCRTWEDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,8H,3,5,7H2/p+1.
What are the key properties of 2,3,4,4a-tetrahydroquinolin-1-ium?
2,3,4,4a-tetrahydroquinolin-1-ium has a molecular weight of 134.20 g/mol, XLogP of 0.04, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a-tetrahydroquinolin-1-ium is sourced from PubChem (CID 172996002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).