N,N-dimethyl-2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethanamine;hydrochloride

C22H21ClF3NOS2 — CID 10298994

IUPACN,N-dimethyl-2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethanamine;hydrochloride
SMILESCN(C)CCOCc1cc2c(s1)-c1ccc(C(F)(F)F)cc1Sc1ccccc1-2.Cl
InChIInChI=1S/C22H20F3NOS2.ClH/c1-26(2)9-10-27-13-15-12-18-16-5-3-4-6-19(16)29-20-11-14(22(23,24)25)7-8-17(20)21(18)28-15;/h3-8,11-12H,9-10,13H2,1-2H3;1H
InChIKeyGIUDILHULCTFCL-UHFFFAOYSA-N
MW472.00 g/mol
LogP7.07
Rot. Bonds5

About N,N-dimethyl-2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethanamine;hydrochloride

N,N-dimethyl-2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethanamine;hydrochloride (PubChem CID 10298994) has the molecular formula C22H21ClF3NOS2 and a molecular weight of 472.00 g/mol. Its IUPAC name is N,N-dimethyl-2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethanamine;hydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethanamine;hydrochloride
PubChem CID10298994
Molecular FormulaC22H21ClF3NOS2
Molecular Weight472.00 g/mol
Exact Mass471.07
IUPAC NameN,N-dimethyl-2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethanamine;hydrochloride
SMILESCN(C)CCOCc1cc2c(s1)-c1ccc(C(F)(F)F)cc1Sc1ccccc1-2.Cl
InChIInChI=1S/C22H20F3NOS2.ClH/c1-26(2)9-10-27-13-15-12-18-16-5-3-4-6-19(16)29-20-11-14(22(23,24)25)7-8-17(20)21(18)28-15;/h3-8,11-12H,9-10,13H2,1-2H3;1H
InChIKeyGIUDILHULCTFCL-UHFFFAOYSA-N
XLogP7.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.00
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethanamine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethanamine;hydrochloride?
The IUPAC name of N,N-dimethyl-2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethanamine;hydrochloride (CID 10298994) is N,N-dimethyl-2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethanamine;hydrochloride.
What is the SMILES notation for N,N-dimethyl-2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethanamine;hydrochloride?
The canonical SMILES for N,N-dimethyl-2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethanamine;hydrochloride is CN(C)CCOCc1cc2c(s1)-c1ccc(C(F)(F)F)cc1Sc1ccccc1-2.Cl.
What is the InChIKey of N,N-dimethyl-2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethanamine;hydrochloride?
The InChIKey is GIUDILHULCTFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NOS2.ClH/c1-26(2)9-10-27-13-15-12-18-16-5-3-4-6-19(16)29-20-11-14(22(23,24)25)7-8-17(20)21(18)28-15;/h3-8,11-12H,9-10,13H2,1-2H3;1H.
What are the key properties of N,N-dimethyl-2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethanamine;hydrochloride?
N,N-dimethyl-2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethanamine;hydrochloride has a molecular weight of 472.00 g/mol, XLogP of 7.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethanamine;hydrochloride is sourced from PubChem (CID 10298994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).