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

C19H24BrNS2 — CID 3054746

IUPAC8-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,7,9,9a-octahydroquinolizin-5-ium bromide
SMILESC[N+]12CCCCC1CC(=C(c1cccs1)c1cccs1)CC2.[Br-]
InChIInChI=1S/C19H24NS2.BrH/c1-20-10-3-2-6-16(20)14-15(9-11-20)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;1H/q+1;/p-1
InChIKeyAMHXFTIPLJYQLQ-UHFFFAOYSA-M
MW410.45 g/mol
LogP2.41
Rot. Bonds2

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

8-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,7,9,9a-octahydroquinolizin-5-ium bromide (PubChem CID 3054746) has the molecular formula C19H24BrNS2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 8-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,7,9,9a-octahydroquinolizin-5-ium bromide.

Molecular Properties

Compound Name8-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,7,9,9a-octahydroquinolizin-5-ium bromide
PubChem CID3054746
Molecular FormulaC19H24BrNS2
Molecular Weight410.45 g/mol
Exact Mass409.05
IUPAC Name8-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,7,9,9a-octahydroquinolizin-5-ium bromide
SMILESC[N+]12CCCCC1CC(=C(c1cccs1)c1cccs1)CC2.[Br-]
InChIInChI=1S/C19H24NS2.BrH/c1-20-10-3-2-6-16(20)14-15(9-11-20)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;1H/q+1;/p-1
InChIKeyAMHXFTIPLJYQLQ-UHFFFAOYSA-M
XLogP2.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,7,9,9a-octahydroquinolizin-5-ium bromide?
The IUPAC name of 8-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,7,9,9a-octahydroquinolizin-5-ium bromide (CID 3054746) is 8-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,7,9,9a-octahydroquinolizin-5-ium bromide.
What is the SMILES notation for 8-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,7,9,9a-octahydroquinolizin-5-ium bromide?
The canonical SMILES for 8-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,7,9,9a-octahydroquinolizin-5-ium bromide is C[N+]12CCCCC1CC(=C(c1cccs1)c1cccs1)CC2.[Br-].
What is the InChIKey of 8-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,7,9,9a-octahydroquinolizin-5-ium bromide?
The InChIKey is AMHXFTIPLJYQLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24NS2.BrH/c1-20-10-3-2-6-16(20)14-15(9-11-20)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;1H/q+1;/p-1.
What are the key properties of 8-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,7,9,9a-octahydroquinolizin-5-ium bromide?
8-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,7,9,9a-octahydroquinolizin-5-ium bromide has a molecular weight of 410.45 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,7,9,9a-octahydroquinolizin-5-ium bromide is sourced from PubChem (CID 3054746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).