2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine

C21H19Cl2NOS2 — CID 10183849

IUPAC2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOCc1cc2c(s1)-c1cc(Cl)c(Cl)cc1Sc1ccccc1-2
InChIInChI=1S/C21H19Cl2NOS2/c1-24(2)7-8-25-12-13-9-15-14-5-3-4-6-19(14)27-20-11-18(23)17(22)10-16(20)21(15)26-13/h3-6,9-11H,7-8,12H2,1-2H3
InChIKeyPHZRZNZATLGREY-UHFFFAOYSA-N
MW436.43 g/mol
LogP6.93
Rot. Bonds5

About 2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine

2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine (PubChem CID 10183849) has the molecular formula C21H19Cl2NOS2 and a molecular weight of 436.43 g/mol. Its IUPAC name is 2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine
PubChem CID10183849
Molecular FormulaC21H19Cl2NOS2
Molecular Weight436.43 g/mol
Exact Mass435.03
IUPAC Name2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOCc1cc2c(s1)-c1cc(Cl)c(Cl)cc1Sc1ccccc1-2
InChIInChI=1S/C21H19Cl2NOS2/c1-24(2)7-8-25-12-13-9-15-14-5-3-4-6-19(14)27-20-11-18(23)17(22)10-16(20)21(15)26-13/h3-6,9-11H,7-8,12H2,1-2H3
InChIKeyPHZRZNZATLGREY-UHFFFAOYSA-N
XLogP6.93
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine (CID 10183849) is 2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine is CN(C)CCOCc1cc2c(s1)-c1cc(Cl)c(Cl)cc1Sc1ccccc1-2.
What is the InChIKey of 2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine?
The InChIKey is PHZRZNZATLGREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NOS2/c1-24(2)7-8-25-12-13-9-15-14-5-3-4-6-19(14)27-20-11-18(23)17(22)10-16(20)21(15)26-13/h3-6,9-11H,7-8,12H2,1-2H3.
What are the key properties of 2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine?
2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine has a molecular weight of 436.43 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 10183849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).