4,7,13,16-tetrathia-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane

C18H38N4S4 — CID 21316281

IUPAC4,7,13,16-tetrathia-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane
SMILESC1CNCCN2CCSCCSCCN(CCN1)CCSCCSCC2
InChIInChI=1S/C18H38N4S4/c1-2-20-4-6-22-9-13-25-17-15-23-11-7-21(5-3-19-1)8-12-24-16-18-26-14-10-22/h19-20H,1-18H2
InChIKeyFHOKTSYDHYLWRM-UHFFFAOYSA-N
MW438.80 g/mol
LogP1.73
Rot. Bonds

About 4,7,13,16-tetrathia-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane

4,7,13,16-tetrathia-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane (PubChem CID 21316281) has the molecular formula C18H38N4S4 and a molecular weight of 438.80 g/mol. Its IUPAC name is 4,7,13,16-tetrathia-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane.

Molecular Properties

Compound Name4,7,13,16-tetrathia-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane
PubChem CID21316281
Molecular FormulaC18H38N4S4
Molecular Weight438.80 g/mol
Exact Mass438.20
IUPAC Name4,7,13,16-tetrathia-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane
SMILESC1CNCCN2CCSCCSCCN(CCN1)CCSCCSCC2
InChIInChI=1S/C18H38N4S4/c1-2-20-4-6-22-9-13-25-17-15-23-11-7-21(5-3-19-1)8-12-24-16-18-26-14-10-22/h19-20H,1-18H2
InChIKeyFHOKTSYDHYLWRM-UHFFFAOYSA-N
XLogP1.73
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.80
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4,7,13,16-tetrathia-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane?
The IUPAC name of 4,7,13,16-tetrathia-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane (CID 21316281) is 4,7,13,16-tetrathia-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane.
What is the SMILES notation for 4,7,13,16-tetrathia-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane?
The canonical SMILES for 4,7,13,16-tetrathia-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane is C1CNCCN2CCSCCSCCN(CCN1)CCSCCSCC2.
What is the InChIKey of 4,7,13,16-tetrathia-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane?
The InChIKey is FHOKTSYDHYLWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4S4/c1-2-20-4-6-22-9-13-25-17-15-23-11-7-21(5-3-19-1)8-12-24-16-18-26-14-10-22/h19-20H,1-18H2.
What are the key properties of 4,7,13,16-tetrathia-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane?
4,7,13,16-tetrathia-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane has a molecular weight of 438.80 g/mol, XLogP of 1.73, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,13,16-tetrathia-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane is sourced from PubChem (CID 21316281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).