5,17-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazacyclotetracosane-2,8,14,20-tetrathione

C38H60N8O2S4 — CID 101084204

IUPAC5,17-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazacyclotetracosane-2,8,14,20-tetrathione
SMILESS=C1NCCCNC(=S)NCC(CCCCOCc2ccccc2)CNC(=S)NCCCNC(=S)NCC(CCCCOCc2ccccc2)CN1
InChIInChI=1S/C38H60N8O2S4/c49-35-39-19-11-21-41-37(51)45-27-34(18-8-10-24-48-30-32-15-5-2-6-16-32)28-46-38(52)42-22-12-20-40-36(50)44-26-33(25-43-35)17-7-9-23-47-29-31-13-3-1-4-14-31/h1-6,13-16,33-34H,7-12,17-30H2,(H2,39,43,49)(H2,40,44,50)(H2,41,45,51)(H2,42,46,52)
InChIKeyGKGRKLQIGUUZBE-UHFFFAOYSA-N
MW789.22 g/mol
LogP4.64
Rot. Bonds14

About 5,17-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazacyclotetracosane-2,8,14,20-tetrathione

5,17-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazacyclotetracosane-2,8,14,20-tetrathione (PubChem CID 101084204) has the molecular formula C38H60N8O2S4 and a molecular weight of 789.22 g/mol. Its IUPAC name is 5,17-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazacyclotetracosane-2,8,14,20-tetrathione.

Molecular Properties

Compound Name5,17-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazacyclotetracosane-2,8,14,20-tetrathione
PubChem CID101084204
Molecular FormulaC38H60N8O2S4
Molecular Weight789.22 g/mol
Exact Mass788.37
IUPAC Name5,17-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazacyclotetracosane-2,8,14,20-tetrathione
SMILESS=C1NCCCNC(=S)NCC(CCCCOCc2ccccc2)CNC(=S)NCCCNC(=S)NCC(CCCCOCc2ccccc2)CN1
InChIInChI=1S/C38H60N8O2S4/c49-35-39-19-11-21-41-37(51)45-27-34(18-8-10-24-48-30-32-15-5-2-6-16-32)28-46-38(52)42-22-12-20-40-36(50)44-26-33(25-43-35)17-7-9-23-47-29-31-13-3-1-4-14-31/h1-6,13-16,33-34H,7-12,17-30H2,(H2,39,43,49)(H2,40,44,50)(H2,41,45,51)(H2,42,46,52)
InChIKeyGKGRKLQIGUUZBE-UHFFFAOYSA-N
XLogP4.64
TPSA114.70 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.22
LogP ≤ 54.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,17-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazacyclotetracosane-2,8,14,20-tetrathione?
The IUPAC name of 5,17-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazacyclotetracosane-2,8,14,20-tetrathione (CID 101084204) is 5,17-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazacyclotetracosane-2,8,14,20-tetrathione.
What is the SMILES notation for 5,17-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazacyclotetracosane-2,8,14,20-tetrathione?
The canonical SMILES for 5,17-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazacyclotetracosane-2,8,14,20-tetrathione is S=C1NCCCNC(=S)NCC(CCCCOCc2ccccc2)CNC(=S)NCCCNC(=S)NCC(CCCCOCc2ccccc2)CN1.
What is the InChIKey of 5,17-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazacyclotetracosane-2,8,14,20-tetrathione?
The InChIKey is GKGRKLQIGUUZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60N8O2S4/c49-35-39-19-11-21-41-37(51)45-27-34(18-8-10-24-48-30-32-15-5-2-6-16-32)28-46-38(52)42-22-12-20-40-36(50)44-26-33(25-43-35)17-7-9-23-47-29-31-13-3-1-4-14-31/h1-6,13-16,33-34H,7-12,17-30H2,(H2,39,43,49)(H2,40,44,50)(H2,41,45,51)(H2,42,46,52).
What are the key properties of 5,17-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazacyclotetracosane-2,8,14,20-tetrathione?
5,17-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazacyclotetracosane-2,8,14,20-tetrathione has a molecular weight of 789.22 g/mol, XLogP of 4.64, 14 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazacyclotetracosane-2,8,14,20-tetrathione is sourced from PubChem (CID 101084204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).