1-[2-[(15,17-dimethyl-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

C25H28ClNOS2 — CID 10161537

IUPAC1-[2-[(15,17-dimethyl-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
SMILESCc1cc(C)c2c(c1)-c1sc(COCCN3CCCC3)cc1-c1ccccc1S2.Cl
InChIInChI=1S/C25H27NOS2.ClH/c1-17-13-18(2)24-22(14-17)25-21(20-7-3-4-8-23(20)29-24)15-19(28-25)16-27-12-11-26-9-5-6-10-26;/h3-4,7-8,13-15H,5-6,9-12,16H2,1-2H3;1H
InChIKeyDGBVXWKUNSSCDL-UHFFFAOYSA-N
MW458.09 g/mol
LogP7.20
Rot. Bonds5

About 1-[2-[(15,17-dimethyl-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-[(15,17-dimethyl-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 10161537) has the molecular formula C25H28ClNOS2 and a molecular weight of 458.09 g/mol. Its IUPAC name is 1-[2-[(15,17-dimethyl-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 Name1-[2-[(15,17-dimethyl-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 CID10161537
Molecular FormulaC25H28ClNOS2
Molecular Weight458.09 g/mol
Exact Mass457.13
IUPAC Name1-[2-[(15,17-dimethyl-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
SMILESCc1cc(C)c2c(c1)-c1sc(COCCN3CCCC3)cc1-c1ccccc1S2.Cl
InChIInChI=1S/C25H27NOS2.ClH/c1-17-13-18(2)24-22(14-17)25-21(20-7-3-4-8-23(20)29-24)15-19(28-25)16-27-12-11-26-9-5-6-10-26;/h3-4,7-8,13-15H,5-6,9-12,16H2,1-2H3;1H
InChIKeyDGBVXWKUNSSCDL-UHFFFAOYSA-N
XLogP7.20
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.09
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-[(15,17-dimethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(15,17-dimethyl-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-[(15,17-dimethyl-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 10161537) is 1-[2-[(15,17-dimethyl-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-[(15,17-dimethyl-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-[(15,17-dimethyl-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 Cc1cc(C)c2c(c1)-c1sc(COCCN3CCCC3)cc1-c1ccccc1S2.Cl.
What is the InChIKey of 1-[2-[(15,17-dimethyl-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 DGBVXWKUNSSCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NOS2.ClH/c1-17-13-18(2)24-22(14-17)25-21(20-7-3-4-8-23(20)29-24)15-19(28-25)16-27-12-11-26-9-5-6-10-26;/h3-4,7-8,13-15H,5-6,9-12,16H2,1-2H3;1H.
What are the key properties of 1-[2-[(15,17-dimethyl-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-[(15,17-dimethyl-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 458.09 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(15,17-dimethyl-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 10161537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).