(1S,9aR)-5-methyl-1-(9H-thioxanthen-9-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide

C24H30INS — CID 53304824

IUPAC(1S,9aR)-5-methyl-1-(9H-thioxanthen-9-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide
SMILESC[N+]12CCCC[C@@H]1C(CC1c3ccccc3Sc3ccccc31)CCC2.[I-]
InChIInChI=1S/C24H30NS.HI/c1-25-15-7-6-12-22(25)18(9-8-16-25)17-21-19-10-2-4-13-23(19)26-24-14-5-3-11-20(21)24;/h2-5,10-11,13-14,18,21-22H,6-9,12,15-17H2,1H3;1H/q+1;/p-1/t18?,22-,25?;/m1./s1
InChIKeyOTCCXMDLGGHEGW-RHDIALBCSA-M
MW491.48 g/mol
LogP3.09
Rot. Bonds2

About (1S,9aR)-5-methyl-1-(9H-thioxanthen-9-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide

(1S,9aR)-5-methyl-1-(9H-thioxanthen-9-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide (PubChem CID 53304824) has the molecular formula C24H30INS and a molecular weight of 491.48 g/mol. Its IUPAC name is (1S,9aR)-5-methyl-1-(9H-thioxanthen-9-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide.

Molecular Properties

Compound Name(1S,9aR)-5-methyl-1-(9H-thioxanthen-9-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide
PubChem CID53304824
Molecular FormulaC24H30INS
Molecular Weight491.48 g/mol
Exact Mass491.11
IUPAC Name(1S,9aR)-5-methyl-1-(9H-thioxanthen-9-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide
SMILESC[N+]12CCCC[C@@H]1C(CC1c3ccccc3Sc3ccccc31)CCC2.[I-]
InChIInChI=1S/C24H30NS.HI/c1-25-15-7-6-12-22(25)18(9-8-16-25)17-21-19-10-2-4-13-23(19)26-24-14-5-3-11-20(21)24;/h2-5,10-11,13-14,18,21-22H,6-9,12,15-17H2,1H3;1H/q+1;/p-1/t18?,22-,25?;/m1./s1
InChIKeyOTCCXMDLGGHEGW-RHDIALBCSA-M
XLogP3.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,9aR)-5-methyl-1-(9H-thioxanthen-9-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9aR)-5-methyl-1-(9H-thioxanthen-9-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide?
The IUPAC name of (1S,9aR)-5-methyl-1-(9H-thioxanthen-9-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide (CID 53304824) is (1S,9aR)-5-methyl-1-(9H-thioxanthen-9-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide.
What is the SMILES notation for (1S,9aR)-5-methyl-1-(9H-thioxanthen-9-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide?
The canonical SMILES for (1S,9aR)-5-methyl-1-(9H-thioxanthen-9-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide is C[N+]12CCCC[C@@H]1C(CC1c3ccccc3Sc3ccccc31)CCC2.[I-].
What is the InChIKey of (1S,9aR)-5-methyl-1-(9H-thioxanthen-9-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide?
The InChIKey is OTCCXMDLGGHEGW-RHDIALBCSA-M. The full InChI is InChI=1S/C24H30NS.HI/c1-25-15-7-6-12-22(25)18(9-8-16-25)17-21-19-10-2-4-13-23(19)26-24-14-5-3-11-20(21)24;/h2-5,10-11,13-14,18,21-22H,6-9,12,15-17H2,1H3;1H/q+1;/p-1/t18?,22-,25?;/m1./s1.
What are the key properties of (1S,9aR)-5-methyl-1-(9H-thioxanthen-9-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide?
(1S,9aR)-5-methyl-1-(9H-thioxanthen-9-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide has a molecular weight of 491.48 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9aR)-5-methyl-1-(9H-thioxanthen-9-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide is sourced from PubChem (CID 53304824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).