2-(4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)-N,N-dimethylethanamine

C21H21NOS2 — CID 11474095

IUPAC2-(4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)-N,N-dimethylethanamine
SMILESCN(C)CCOCc1scc2c1-c1ccccc1Sc1ccccc1-2
InChIInChI=1S/C21H21NOS2/c1-22(2)11-12-23-13-20-21-16-8-4-6-10-19(16)25-18-9-5-3-7-15(18)17(21)14-24-20/h3-10,14H,11-13H2,1-2H3
InChIKeyFIPUYFYYUGAKNL-UHFFFAOYSA-N
MW367.54 g/mol
LogP5.62
Rot. Bonds5

About 2-(4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)-N,N-dimethylethanamine

2-(4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)-N,N-dimethylethanamine (PubChem CID 11474095) has the molecular formula C21H21NOS2 and a molecular weight of 367.54 g/mol. Its IUPAC name is 2-(4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)-N,N-dimethylethanamine
PubChem CID11474095
Molecular FormulaC21H21NOS2
Molecular Weight367.54 g/mol
Exact Mass367.11
IUPAC Name2-(4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)-N,N-dimethylethanamine
SMILESCN(C)CCOCc1scc2c1-c1ccccc1Sc1ccccc1-2
InChIInChI=1S/C21H21NOS2/c1-22(2)11-12-23-13-20-21-16-8-4-6-10-19(16)25-18-9-5-3-7-15(18)17(21)14-24-20/h3-10,14H,11-13H2,1-2H3
InChIKeyFIPUYFYYUGAKNL-UHFFFAOYSA-N
XLogP5.62
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.54
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)-N,N-dimethylethanamine?
The IUPAC name of 2-(4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)-N,N-dimethylethanamine (CID 11474095) is 2-(4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)-N,N-dimethylethanamine.
What is the SMILES notation for 2-(4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)-N,N-dimethylethanamine?
The canonical SMILES for 2-(4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)-N,N-dimethylethanamine is CN(C)CCOCc1scc2c1-c1ccccc1Sc1ccccc1-2.
What is the InChIKey of 2-(4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)-N,N-dimethylethanamine?
The InChIKey is FIPUYFYYUGAKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NOS2/c1-22(2)11-12-23-13-20-21-16-8-4-6-10-19(16)25-18-9-5-3-7-15(18)17(21)14-24-20/h3-10,14H,11-13H2,1-2H3.
What are the key properties of 2-(4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)-N,N-dimethylethanamine?
2-(4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)-N,N-dimethylethanamine has a molecular weight of 367.54 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)-N,N-dimethylethanamine is sourced from PubChem (CID 11474095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).