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;hydrochloride

C21H20Cl3NOS2 — CID 10183848

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;hydrochloride

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;hydrochloride (PubChem CID 10183848) has the molecular formula C21H20Cl3NOS2 and a molecular weight of 472.89 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;hydrochloride.

Molecular Properties

• Compound Name: 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;hydrochloride
• PubChem CID: 10183848
• Molecular Formula: C21H20Cl3NOS2
• Molecular Weight: 472.89 g/mol
• Exact Mass: 471.01
• IUPAC Name: 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;hydrochloride
• SMILES: CN(C)CCOCc1cc2c(s1)-c1cc(Cl)c(Cl)cc1Sc1ccccc1-2.Cl
• InChI: InChI=1S/C21H19Cl2NOS2.ClH/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;1H
• InChIKey: POXYJPCTXLCQNP-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 12.47 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.89
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

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;hydrochloride?

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;hydrochloride (CID 10183848) 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;hydrochloride.

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;hydrochloride?

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;hydrochloride is CN(C)CCOCc1cc2c(s1)-c1cc(Cl)c(Cl)cc1Sc1ccccc1-2.Cl.

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;hydrochloride?

The InChIKey is POXYJPCTXLCQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NOS2.ClH/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;1H.

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;hydrochloride?

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;hydrochloride has a molecular weight of 472.89 g/mol, XLogP of 7.35, 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;hydrochloride is sourced from PubChem (CID 10183848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).