1-[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]ethyl]pyrrolidine;hydrochloride

C23H22Cl3NOS2 — CID 10117729

About 1-[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]ethyl]pyrrolidine;hydrochloride

1-[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]ethyl]pyrrolidine;hydrochloride (PubChem CID 10117729) has the molecular formula C23H22Cl3NOS2 and a molecular weight of 498.93 g/mol. Its IUPAC name is 1-[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]ethyl]pyrrolidine;hydrochloride.

Molecular Properties

• Compound Name: 1-[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]ethyl]pyrrolidine;hydrochloride
• PubChem CID: 10117729
• Molecular Formula: C23H22Cl3NOS2
• Molecular Weight: 498.93 g/mol
• Exact Mass: 497.02
• IUPAC Name: 1-[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]ethyl]pyrrolidine;hydrochloride
• SMILES: Cl.Clc1cc2c(cc1Cl)-c1sc(COCCN3CCCC3)cc1-c1ccccc1S2
• InChI: InChI=1S/C23H21Cl2NOS2.ClH/c24-19-12-18-22(13-20(19)25)29-21-6-2-1-5-16(21)17-11-15(28-23(17)18)14-27-10-9-26-7-3-4-8-26;/h1-2,5-6,11-13H,3-4,7-10,14H2;1H
• InChIKey: DMFPJZLLKGSNGU-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 12.47 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.93
LogP ≤ 5	7.89
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 1-[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]ethyl]pyrrolidine;hydrochloride?

The IUPAC name of 1-[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]ethyl]pyrrolidine;hydrochloride (CID 10117729) is 1-[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]ethyl]pyrrolidine;hydrochloride.

What is the SMILES notation for 1-[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]ethyl]pyrrolidine;hydrochloride?

The canonical SMILES for 1-[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]ethyl]pyrrolidine;hydrochloride is Cl.Clc1cc2c(cc1Cl)-c1sc(COCCN3CCCC3)cc1-c1ccccc1S2.

What is the InChIKey of 1-[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]ethyl]pyrrolidine;hydrochloride?

The InChIKey is DMFPJZLLKGSNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NOS2.ClH/c24-19-12-18-22(13-20(19)25)29-21-6-2-1-5-16(21)17-11-15(28-23(17)18)14-27-10-9-26-7-3-4-8-26;/h1-2,5-6,11-13H,3-4,7-10,14H2;1H.

What are the key properties of 1-[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]ethyl]pyrrolidine;hydrochloride?

1-[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]ethyl]pyrrolidine;hydrochloride has a molecular weight of 498.93 g/mol, XLogP of 7.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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]ethyl]pyrrolidine;hydrochloride is sourced from PubChem (CID 10117729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).