3,18-dimethyl-6,9,12,15,23,26,31,34-octaoxa-1,3,18,20-tetrazabicyclo[18.8.8]hexatriacontane-2,19-dione

C26H50N4O10 — CID 575181

IUPAC3,18-dimethyl-6,9,12,15,23,26,31,34-octaoxa-1,3,18,20-tetrazabicyclo[18.8.8]hexatriacontane-2,19-dione
SMILESCN1CCOCCOCCOCCOCCN(C)C(=O)N2CCOCCOCCN(CCOCCOCC2)C1=O
InChIInChI=1S/C26H50N4O10/c1-27-3-9-33-19-21-39-23-24-40-22-20-34-10-4-28(2)26(32)30-7-13-37-17-15-35-11-5-29(25(27)31)6-12-36-16-18-38-14-8-30/h3-24H2,1-2H3
InChIKeyVIJJQTRHKPSQID-UHFFFAOYSA-N
MW578.70 g/mol
LogP-0.15
Rot. Bonds

About 3,18-dimethyl-6,9,12,15,23,26,31,34-octaoxa-1,3,18,20-tetrazabicyclo[18.8.8]hexatriacontane-2,19-dione

3,18-dimethyl-6,9,12,15,23,26,31,34-octaoxa-1,3,18,20-tetrazabicyclo[18.8.8]hexatriacontane-2,19-dione (PubChem CID 575181) has the molecular formula C26H50N4O10 and a molecular weight of 578.70 g/mol. Its IUPAC name is 3,18-dimethyl-6,9,12,15,23,26,31,34-octaoxa-1,3,18,20-tetrazabicyclo[18.8.8]hexatriacontane-2,19-dione.

Molecular Properties

Compound Name3,18-dimethyl-6,9,12,15,23,26,31,34-octaoxa-1,3,18,20-tetrazabicyclo[18.8.8]hexatriacontane-2,19-dione
PubChem CID575181
Molecular FormulaC26H50N4O10
Molecular Weight578.70 g/mol
Exact Mass578.35
IUPAC Name3,18-dimethyl-6,9,12,15,23,26,31,34-octaoxa-1,3,18,20-tetrazabicyclo[18.8.8]hexatriacontane-2,19-dione
SMILESCN1CCOCCOCCOCCOCCN(C)C(=O)N2CCOCCOCCN(CCOCCOCC2)C1=O
InChIInChI=1S/C26H50N4O10/c1-27-3-9-33-19-21-39-23-24-40-22-20-34-10-4-28(2)26(32)30-7-13-37-17-15-35-11-5-29(25(27)31)6-12-36-16-18-38-14-8-30/h3-24H2,1-2H3
InChIKeyVIJJQTRHKPSQID-UHFFFAOYSA-N
XLogP-0.15
TPSA120.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3,18-dimethyl-6,9,12,15,23,26,31,34-octaoxa-1,3,18,20-tetrazabicyclo[18.8.8]hexatriacontane-2,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,18-dimethyl-6,9,12,15,23,26,31,34-octaoxa-1,3,18,20-tetrazabicyclo[18.8.8]hexatriacontane-2,19-dione?
The IUPAC name of 3,18-dimethyl-6,9,12,15,23,26,31,34-octaoxa-1,3,18,20-tetrazabicyclo[18.8.8]hexatriacontane-2,19-dione (CID 575181) is 3,18-dimethyl-6,9,12,15,23,26,31,34-octaoxa-1,3,18,20-tetrazabicyclo[18.8.8]hexatriacontane-2,19-dione.
What is the SMILES notation for 3,18-dimethyl-6,9,12,15,23,26,31,34-octaoxa-1,3,18,20-tetrazabicyclo[18.8.8]hexatriacontane-2,19-dione?
The canonical SMILES for 3,18-dimethyl-6,9,12,15,23,26,31,34-octaoxa-1,3,18,20-tetrazabicyclo[18.8.8]hexatriacontane-2,19-dione is CN1CCOCCOCCOCCOCCN(C)C(=O)N2CCOCCOCCN(CCOCCOCC2)C1=O.
What is the InChIKey of 3,18-dimethyl-6,9,12,15,23,26,31,34-octaoxa-1,3,18,20-tetrazabicyclo[18.8.8]hexatriacontane-2,19-dione?
The InChIKey is VIJJQTRHKPSQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N4O10/c1-27-3-9-33-19-21-39-23-24-40-22-20-34-10-4-28(2)26(32)30-7-13-37-17-15-35-11-5-29(25(27)31)6-12-36-16-18-38-14-8-30/h3-24H2,1-2H3.
What are the key properties of 3,18-dimethyl-6,9,12,15,23,26,31,34-octaoxa-1,3,18,20-tetrazabicyclo[18.8.8]hexatriacontane-2,19-dione?
3,18-dimethyl-6,9,12,15,23,26,31,34-octaoxa-1,3,18,20-tetrazabicyclo[18.8.8]hexatriacontane-2,19-dione has a molecular weight of 578.70 g/mol, XLogP of -0.15, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,18-dimethyl-6,9,12,15,23,26,31,34-octaoxa-1,3,18,20-tetrazabicyclo[18.8.8]hexatriacontane-2,19-dione is sourced from PubChem (CID 575181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).