(5R,9aS)-7-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,8,9,9a-octahydroquinolizin-5-ium

C19H24NS2+ — CID 6321280

IUPAC(5R,9aS)-7-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,8,9,9a-octahydroquinolizin-5-ium
SMILESC[N@+]12CCCC[C@H]1CCC(=C(c1cccs1)c1cccs1)C2
InChIInChI=1S/C19H24NS2/c1-20-11-3-2-6-16(20)10-9-15(14-20)19(17-7-4-12-21-17)18-8-5-13-22-18/h4-5,7-8,12-13,16H,2-3,6,9-11,14H2,1H3/q+1/t16-,20+/m0/s1
InChIKeyZGSDGGRVFIYKKE-OXJNMPFZSA-N
MW330.54 g/mol
LogP5.40
Rot. Bonds2

About (5R,9aS)-7-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,8,9,9a-octahydroquinolizin-5-ium

(5R,9aS)-7-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,8,9,9a-octahydroquinolizin-5-ium (PubChem CID 6321280) has the molecular formula C19H24NS2+ and a molecular weight of 330.54 g/mol. Its IUPAC name is (5R,9aS)-7-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,8,9,9a-octahydroquinolizin-5-ium.

Molecular Properties

Compound Name(5R,9aS)-7-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,8,9,9a-octahydroquinolizin-5-ium
PubChem CID6321280
Molecular FormulaC19H24NS2+
Molecular Weight330.54 g/mol
Exact Mass330.13
IUPAC Name(5R,9aS)-7-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,8,9,9a-octahydroquinolizin-5-ium
SMILESC[N@+]12CCCC[C@H]1CCC(=C(c1cccs1)c1cccs1)C2
InChIInChI=1S/C19H24NS2/c1-20-11-3-2-6-16(20)10-9-15(14-20)19(17-7-4-12-21-17)18-8-5-13-22-18/h4-5,7-8,12-13,16H,2-3,6,9-11,14H2,1H3/q+1/t16-,20+/m0/s1
InChIKeyZGSDGGRVFIYKKE-OXJNMPFZSA-N
XLogP5.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.54
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (5R,9aS)-7-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,8,9,9a-octahydroquinolizin-5-ium with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopentyl-1-methylpyrrolidin-1-ium iodide
CID 118976632
3-(2,2-dithiophen-2-ylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane bromide
CID 68939361
(1S,5R)-3-(dithiophen-2-ylmethylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
CID 159647694
1-cyclodecyl-1-methylpyrrolidin-1-ium
CID 20725318
3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
CID 11488957
3-(dithiophen-2-ylmethylidene)-5-methoxypiperidine;hydrobromide
CID 70463307
[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone
CID 752677
[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone
CID 752675
N-(2-chlorocyclohexyl)thiophene-2-carboxamide
CID 114301056
2-(1,2,2-trithiophen-2-ylethenyl)thiophene
CID 15249530
N-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]thiophene-2-carboxamide
CID 2381843
(5S,9aR)-5-methyl-1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-5-ium-3-one
CID 124784448

Frequently Asked Questions

What is the IUPAC name of (5R,9aS)-7-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,8,9,9a-octahydroquinolizin-5-ium?
The IUPAC name of (5R,9aS)-7-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,8,9,9a-octahydroquinolizin-5-ium (CID 6321280) is (5R,9aS)-7-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,8,9,9a-octahydroquinolizin-5-ium.
What is the SMILES notation for (5R,9aS)-7-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,8,9,9a-octahydroquinolizin-5-ium?
The canonical SMILES for (5R,9aS)-7-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,8,9,9a-octahydroquinolizin-5-ium is C[N@+]12CCCC[C@H]1CCC(=C(c1cccs1)c1cccs1)C2.
What is the InChIKey of (5R,9aS)-7-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,8,9,9a-octahydroquinolizin-5-ium?
The InChIKey is ZGSDGGRVFIYKKE-OXJNMPFZSA-N. The full InChI is InChI=1S/C19H24NS2/c1-20-11-3-2-6-16(20)10-9-15(14-20)19(17-7-4-12-21-17)18-8-5-13-22-18/h4-5,7-8,12-13,16H,2-3,6,9-11,14H2,1H3/q+1/t16-,20+/m0/s1.
What are the key properties of (5R,9aS)-7-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,8,9,9a-octahydroquinolizin-5-ium?
(5R,9aS)-7-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,8,9,9a-octahydroquinolizin-5-ium has a molecular weight of 330.54 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9aS)-7-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,8,9,9a-octahydroquinolizin-5-ium is sourced from PubChem (CID 6321280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).