N-[2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]ethyl]-2,6-dimethylaniline

C20H32N2S — CID 46837259

IUPACN-[2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]ethyl]-2,6-dimethylaniline
SMILESCc1cccc(C)c1NCCSC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C20H32N2S/c1-16-7-5-8-17(2)20(16)21-11-14-23-15-18-9-6-13-22-12-4-3-10-19(18)22/h5,7-8,18-19,21H,3-4,6,9-15H2,1-2H3/t18-,19+/m0/s1
InChIKeyMHMHULAVHISMGI-RBUKOAKNSA-N
MW332.56 g/mol
LogP4.71
Rot. Bonds6

About N-[2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]ethyl]-2,6-dimethylaniline

N-[2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]ethyl]-2,6-dimethylaniline (PubChem CID 46837259) has the molecular formula C20H32N2S and a molecular weight of 332.56 g/mol. Its IUPAC name is N-[2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]ethyl]-2,6-dimethylaniline.

Molecular Properties

Compound NameN-[2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]ethyl]-2,6-dimethylaniline
PubChem CID46837259
Molecular FormulaC20H32N2S
Molecular Weight332.56 g/mol
Exact Mass332.23
IUPAC NameN-[2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]ethyl]-2,6-dimethylaniline
SMILESCc1cccc(C)c1NCCSC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C20H32N2S/c1-16-7-5-8-17(2)20(16)21-11-14-23-15-18-9-6-13-22-12-4-3-10-19(18)22/h5,7-8,18-19,21H,3-4,6,9-15H2,1-2H3/t18-,19+/m0/s1
InChIKeyMHMHULAVHISMGI-RBUKOAKNSA-N
XLogP4.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.56
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]ethyl]-2,6-dimethylaniline?
The IUPAC name of N-[2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]ethyl]-2,6-dimethylaniline (CID 46837259) is N-[2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]ethyl]-2,6-dimethylaniline.
What is the SMILES notation for N-[2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]ethyl]-2,6-dimethylaniline?
The canonical SMILES for N-[2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]ethyl]-2,6-dimethylaniline is Cc1cccc(C)c1NCCSC[C@@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of N-[2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]ethyl]-2,6-dimethylaniline?
The InChIKey is MHMHULAVHISMGI-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H32N2S/c1-16-7-5-8-17(2)20(16)21-11-14-23-15-18-9-6-13-22-12-4-3-10-19(18)22/h5,7-8,18-19,21H,3-4,6,9-15H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of N-[2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]ethyl]-2,6-dimethylaniline?
N-[2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]ethyl]-2,6-dimethylaniline has a molecular weight of 332.56 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]ethyl]-2,6-dimethylaniline is sourced from PubChem (CID 46837259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).