4,5,15,16-tetrathia-1,8,12,19-tetrazatricyclo[17.3.3.38,12]octacosane

C20H40N4S4 — CID 101009023

IUPAC4,5,15,16-tetrathia-1,8,12,19-tetrazatricyclo[17.3.3.38,12]octacosane
SMILESC1CN2CCCN(C1)CCSSCCN1CCCN(CCC1)CCSSCC2
InChIInChI=1S/C20H40N4S4/c1-5-21-7-2-8-22(6-1)14-18-26-28-20-16-24-10-3-9-23(11-4-12-24)15-19-27-25-17-13-21/h1-20H2
InChIKeyOYEIIEBHWXXKIG-UHFFFAOYSA-N
MW464.84 g/mol
LogP3.56
Rot. Bonds

About 4,5,15,16-tetrathia-1,8,12,19-tetrazatricyclo[17.3.3.38,12]octacosane

4,5,15,16-tetrathia-1,8,12,19-tetrazatricyclo[17.3.3.38,12]octacosane (PubChem CID 101009023) has the molecular formula C20H40N4S4 and a molecular weight of 464.84 g/mol. Its IUPAC name is 4,5,15,16-tetrathia-1,8,12,19-tetrazatricyclo[17.3.3.38,12]octacosane.

Molecular Properties

Compound Name4,5,15,16-tetrathia-1,8,12,19-tetrazatricyclo[17.3.3.38,12]octacosane
PubChem CID101009023
Molecular FormulaC20H40N4S4
Molecular Weight464.84 g/mol
Exact Mass464.21
IUPAC Name4,5,15,16-tetrathia-1,8,12,19-tetrazatricyclo[17.3.3.38,12]octacosane
SMILESC1CN2CCCN(C1)CCSSCCN1CCCN(CCC1)CCSSCC2
InChIInChI=1S/C20H40N4S4/c1-5-21-7-2-8-22(6-1)14-18-26-28-20-16-24-10-3-9-23(11-4-12-24)15-19-27-25-17-13-21/h1-20H2
InChIKeyOYEIIEBHWXXKIG-UHFFFAOYSA-N
XLogP3.56
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.84
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4,5,15,16-tetrathia-1,8,12,19-tetrazatricyclo[17.3.3.38,12]octacosane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5,15,16-tetrathia-1,8,12,19-tetrazatricyclo[17.3.3.38,12]octacosane?
The IUPAC name of 4,5,15,16-tetrathia-1,8,12,19-tetrazatricyclo[17.3.3.38,12]octacosane (CID 101009023) is 4,5,15,16-tetrathia-1,8,12,19-tetrazatricyclo[17.3.3.38,12]octacosane.
What is the SMILES notation for 4,5,15,16-tetrathia-1,8,12,19-tetrazatricyclo[17.3.3.38,12]octacosane?
The canonical SMILES for 4,5,15,16-tetrathia-1,8,12,19-tetrazatricyclo[17.3.3.38,12]octacosane is C1CN2CCCN(C1)CCSSCCN1CCCN(CCC1)CCSSCC2.
What is the InChIKey of 4,5,15,16-tetrathia-1,8,12,19-tetrazatricyclo[17.3.3.38,12]octacosane?
The InChIKey is OYEIIEBHWXXKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4S4/c1-5-21-7-2-8-22(6-1)14-18-26-28-20-16-24-10-3-9-23(11-4-12-24)15-19-27-25-17-13-21/h1-20H2.
What are the key properties of 4,5,15,16-tetrathia-1,8,12,19-tetrazatricyclo[17.3.3.38,12]octacosane?
4,5,15,16-tetrathia-1,8,12,19-tetrazatricyclo[17.3.3.38,12]octacosane has a molecular weight of 464.84 g/mol, XLogP of 3.56, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,15,16-tetrathia-1,8,12,19-tetrazatricyclo[17.3.3.38,12]octacosane is sourced from PubChem (CID 101009023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).