1,2,4a,8a-tetrahydroquinolin-1-ium-1-amine iodide

C9H13IN2 — CID 134877000

IUPAC1,2,4a,8a-tetrahydroquinolin-1-ium-1-amine iodide
SMILESN[NH+]1CC=CC2C=CC=CC21.[I-]
InChIInChI=1S/C9H12N2.HI/c10-11-7-3-5-8-4-1-2-6-9(8)11;/h1-6,8-9H,7,10H2;1H
InChIKeyFRMSQTQFDUYXRE-UHFFFAOYSA-N
MW276.12 g/mol
LogP-3.57
Rot. Bonds

About 1,2,4a,8a-tetrahydroquinolin-1-ium-1-amine iodide

1,2,4a,8a-tetrahydroquinolin-1-ium-1-amine iodide (PubChem CID 134877000) has the molecular formula C9H13IN2 and a molecular weight of 276.12 g/mol. Its IUPAC name is 1,2,4a,8a-tetrahydroquinolin-1-ium-1-amine iodide.

Molecular Properties

Compound Name1,2,4a,8a-tetrahydroquinolin-1-ium-1-amine iodide
PubChem CID134877000
Molecular FormulaC9H13IN2
Molecular Weight276.12 g/mol
Exact Mass276.01
IUPAC Name1,2,4a,8a-tetrahydroquinolin-1-ium-1-amine iodide
SMILESN[NH+]1CC=CC2C=CC=CC21.[I-]
InChIInChI=1S/C9H12N2.HI/c10-11-7-3-5-8-4-1-2-6-9(8)11;/h1-6,8-9H,7,10H2;1H
InChIKeyFRMSQTQFDUYXRE-UHFFFAOYSA-N
XLogP-3.57
TPSA30.46 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 5-3.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2,4a,8a-Tetrahydroquinoline
CID 91181580
N,2-dimethyl-4a,8a-dihydro-2H-quinolin-1-amine
CID 163705288
4a,8a-dihydro-2H-quinolin-1-amine
CID 134877001

Frequently Asked Questions

What is the IUPAC name of 1,2,4a,8a-tetrahydroquinolin-1-ium-1-amine iodide?
The IUPAC name of 1,2,4a,8a-tetrahydroquinolin-1-ium-1-amine iodide (CID 134877000) is 1,2,4a,8a-tetrahydroquinolin-1-ium-1-amine iodide.
What is the SMILES notation for 1,2,4a,8a-tetrahydroquinolin-1-ium-1-amine iodide?
The canonical SMILES for 1,2,4a,8a-tetrahydroquinolin-1-ium-1-amine iodide is N[NH+]1CC=CC2C=CC=CC21.[I-].
What is the InChIKey of 1,2,4a,8a-tetrahydroquinolin-1-ium-1-amine iodide?
The InChIKey is FRMSQTQFDUYXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2.HI/c10-11-7-3-5-8-4-1-2-6-9(8)11;/h1-6,8-9H,7,10H2;1H.
What are the key properties of 1,2,4a,8a-tetrahydroquinolin-1-ium-1-amine iodide?
1,2,4a,8a-tetrahydroquinolin-1-ium-1-amine iodide has a molecular weight of 276.12 g/mol, XLogP of -3.57, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4a,8a-tetrahydroquinolin-1-ium-1-amine iodide is sourced from PubChem (CID 134877000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).