(4aR)-1-methyl-2,3,4,4a-tetrahydroquinolin-1-ium

C10H14N+ — CID 122386244

IUPAC(4aR)-1-methyl-2,3,4,4a-tetrahydroquinolin-1-ium
SMILESC[N+]1=C2C=CC=C[C@H]2CCC1
InChIInChI=1S/C10H14N/c1-11-8-4-6-9-5-2-3-7-10(9)11/h2-3,5,7,9H,4,6,8H2,1H3/q+1/t9-/m0/s1
InChIKeyZTPQSXCKKIDVSR-VIFPVBQESA-N
MW148.23 g/mol
LogP1.61
Rot. Bonds

About (4aR)-1-methyl-2,3,4,4a-tetrahydroquinolin-1-ium

(4aR)-1-methyl-2,3,4,4a-tetrahydroquinolin-1-ium (PubChem CID 122386244) has the molecular formula C10H14N+ and a molecular weight of 148.23 g/mol. Its IUPAC name is (4aR)-1-methyl-2,3,4,4a-tetrahydroquinolin-1-ium.

Molecular Properties

Compound Name(4aR)-1-methyl-2,3,4,4a-tetrahydroquinolin-1-ium
PubChem CID122386244
Molecular FormulaC10H14N+
Molecular Weight148.23 g/mol
Exact Mass148.11
IUPAC Name(4aR)-1-methyl-2,3,4,4a-tetrahydroquinolin-1-ium
SMILESC[N+]1=C2C=CC=C[C@H]2CCC1
InChIInChI=1S/C10H14N/c1-11-8-4-6-9-5-2-3-7-10(9)11/h2-3,5,7,9H,4,6,8H2,1H3/q+1/t9-/m0/s1
InChIKeyZTPQSXCKKIDVSR-VIFPVBQESA-N
XLogP1.61
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 51.61
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

2,3,4,4a,5,6-Hexahydroquinoline
CID 11062444
Tetrahydro 3h cyclopenta[c]quinoline
CID 66841971
1,2,2,4-tetramethyl-3H-quinolin-1-ium
CID 139243634
2,3,4,4a-Tetrahydroquinoline
CID 20394214
2,3,4-Trimethyl-2,3-dihydroquinoline
CID 20469210
2,3,4,4a,5,8-Hexahydroquinoline
CID 57072516
2-methyl-3,3a-dihydro-2H-indole
CID 57683757
(4aS)-2-methyl-2,3,4,4a,5,6-hexahydroquinoline
CID 67595251
1-Methyl-3,4,5,6-tetrahydroisoquinoline
CID 90885673
8,10-dimethyl-9,10,11,12a-tetrahydro-4aH-isoindolo[2,1-a]quinolin-12-ium
CID 91176442
4,6,6a,7-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium
CID 91394282
6-Methyl-2,3,4,4a,5,6-hexahydroquinoline
CID 123235227

Frequently Asked Questions

What is the IUPAC name of (4aR)-1-methyl-2,3,4,4a-tetrahydroquinolin-1-ium?
The IUPAC name of (4aR)-1-methyl-2,3,4,4a-tetrahydroquinolin-1-ium (CID 122386244) is (4aR)-1-methyl-2,3,4,4a-tetrahydroquinolin-1-ium.
What is the SMILES notation for (4aR)-1-methyl-2,3,4,4a-tetrahydroquinolin-1-ium?
The canonical SMILES for (4aR)-1-methyl-2,3,4,4a-tetrahydroquinolin-1-ium is C[N+]1=C2C=CC=C[C@H]2CCC1.
What is the InChIKey of (4aR)-1-methyl-2,3,4,4a-tetrahydroquinolin-1-ium?
The InChIKey is ZTPQSXCKKIDVSR-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14N/c1-11-8-4-6-9-5-2-3-7-10(9)11/h2-3,5,7,9H,4,6,8H2,1H3/q+1/t9-/m0/s1.
What are the key properties of (4aR)-1-methyl-2,3,4,4a-tetrahydroquinolin-1-ium?
(4aR)-1-methyl-2,3,4,4a-tetrahydroquinolin-1-ium has a molecular weight of 148.23 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-1-methyl-2,3,4,4a-tetrahydroquinolin-1-ium is sourced from PubChem (CID 122386244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).