1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane

C19H46N8S2 — CID 20634424

IUPAC1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane
SMILESC1CNCCNCCNCCNCCNCCNCCNCCNCCSSC1
InChIInChI=1S/C19H46N8S2/c1-2-20-3-4-21-5-6-22-7-8-23-9-10-24-11-12-25-13-14-26-15-16-27-17-19-29-28-18-1/h20-27H,1-19H2
InChIKeyUXEBSIZVRDTTAN-UHFFFAOYSA-N
MW450.77 g/mol
LogP-1.51
Rot. Bonds

About 1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane

1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane (PubChem CID 20634424) has the molecular formula C19H46N8S2 and a molecular weight of 450.77 g/mol. Its IUPAC name is 1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane.

Molecular Properties

Compound Name1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane
PubChem CID20634424
Molecular FormulaC19H46N8S2
Molecular Weight450.77 g/mol
Exact Mass450.33
IUPAC Name1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane
SMILESC1CNCCNCCNCCNCCNCCNCCNCCNCCSSC1
InChIInChI=1S/C19H46N8S2/c1-2-20-3-4-21-5-6-22-7-8-23-9-10-24-11-12-25-13-14-26-15-16-27-17-19-29-28-18-1/h20-27H,1-19H2
InChIKeyUXEBSIZVRDTTAN-UHFFFAOYSA-N
XLogP-1.51
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.77
LogP ≤ 5-1.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane?
The IUPAC name of 1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane (CID 20634424) is 1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane.
What is the SMILES notation for 1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane?
The canonical SMILES for 1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane is C1CNCCNCCNCCNCCNCCNCCNCCNCCSSC1.
What is the InChIKey of 1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane?
The InChIKey is UXEBSIZVRDTTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H46N8S2/c1-2-20-3-4-21-5-6-22-7-8-23-9-10-24-11-12-25-13-14-26-15-16-27-17-19-29-28-18-1/h20-27H,1-19H2.
What are the key properties of 1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane?
1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane has a molecular weight of 450.77 g/mol, XLogP of -1.51, 0 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane is sourced from PubChem (CID 20634424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).