1-[2-[(17-chloro-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]ethyl]pyrrolidine;hydrochloride

C23H23Cl2NOS2 — CID 10161910

About 1-[2-[(17-chloro-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]ethyl]pyrrolidine;hydrochloride

1-[2-[(17-chloro-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]ethyl]pyrrolidine;hydrochloride (PubChem CID 10161910) has the molecular formula C23H23Cl2NOS2 and a molecular weight of 464.48 g/mol. Its IUPAC name is 1-[2-[(17-chloro-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]ethyl]pyrrolidine;hydrochloride.

Molecular Properties

• Compound Name: 1-[2-[(17-chloro-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]ethyl]pyrrolidine;hydrochloride
• PubChem CID: 10161910
• Molecular Formula: C23H23Cl2NOS2
• Molecular Weight: 464.48 g/mol
• Exact Mass: 463.06
• IUPAC Name: 1-[2-[(17-chloro-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]ethyl]pyrrolidine;hydrochloride
• SMILES: Cl.Clc1ccc2c(c1)-c1sc(COCCN3CCCC3)cc1-c1ccccc1S2
• InChI: InChI=1S/C23H22ClNOS2.ClH/c24-16-7-8-22-20(13-16)23-19(18-5-1-2-6-21(18)28-22)14-17(27-23)15-26-12-11-25-9-3-4-10-25;/h1-2,5-8,13-14H,3-4,9-12,15H2;1H
• InChIKey: WCSAFFKZIJBSBC-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 12.47 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.48
LogP ≤ 5	7.23
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-[(17-chloro-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]ethyl]pyrrolidine;hydrochloride?

The IUPAC name of 1-[2-[(17-chloro-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]ethyl]pyrrolidine;hydrochloride (CID 10161910) is 1-[2-[(17-chloro-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]ethyl]pyrrolidine;hydrochloride.

What is the SMILES notation for 1-[2-[(17-chloro-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]ethyl]pyrrolidine;hydrochloride?

The canonical SMILES for 1-[2-[(17-chloro-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]ethyl]pyrrolidine;hydrochloride is Cl.Clc1ccc2c(c1)-c1sc(COCCN3CCCC3)cc1-c1ccccc1S2.

What is the InChIKey of 1-[2-[(17-chloro-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]ethyl]pyrrolidine;hydrochloride?

The InChIKey is WCSAFFKZIJBSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNOS2.ClH/c24-16-7-8-22-20(13-16)23-19(18-5-1-2-6-21(18)28-22)14-17(27-23)15-26-12-11-25-9-3-4-10-25;/h1-2,5-8,13-14H,3-4,9-12,15H2;1H.

What are the key properties of 1-[2-[(17-chloro-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]ethyl]pyrrolidine;hydrochloride?

1-[2-[(17-chloro-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]ethyl]pyrrolidine;hydrochloride has a molecular weight of 464.48 g/mol, XLogP of 7.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(17-chloro-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]ethyl]pyrrolidine;hydrochloride is sourced from PubChem (CID 10161910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).