1,4,7,10,13,21,24,27-octaoxa-18,30-diazacyclotetratriacontane-14,17,31,34-tetrone

C24H42N2O12 — CID 581034

IUPAC1,4,7,10,13,21,24,27-octaoxa-18,30-diazacyclotetratriacontane-14,17,31,34-tetrone
SMILESO=C1CCC(=O)OCCOCCOCCOCCOC(=O)CCC(=O)NCCOCCOCCOCCN1
InChIInChI=1S/C24H42N2O12/c27-21-1-3-23(29)37-19-17-35-15-13-34-14-16-36-18-20-38-24(30)4-2-22(28)26-6-8-32-10-12-33-11-9-31-7-5-25-21/h1-20H2,(H,25,27)(H,26,28)
InChIKeyUCYQRXGXKUSCAZ-UHFFFAOYSA-N
MW550.60 g/mol
LogP-1.02
Rot. Bonds

About 1,4,7,10,13,21,24,27-octaoxa-18,30-diazacyclotetratriacontane-14,17,31,34-tetrone

1,4,7,10,13,21,24,27-octaoxa-18,30-diazacyclotetratriacontane-14,17,31,34-tetrone (PubChem CID 581034) has the molecular formula C24H42N2O12 and a molecular weight of 550.60 g/mol. Its IUPAC name is 1,4,7,10,13,21,24,27-octaoxa-18,30-diazacyclotetratriacontane-14,17,31,34-tetrone.

Molecular Properties

Compound Name1,4,7,10,13,21,24,27-octaoxa-18,30-diazacyclotetratriacontane-14,17,31,34-tetrone
PubChem CID581034
Molecular FormulaC24H42N2O12
Molecular Weight550.60 g/mol
Exact Mass550.27
IUPAC Name1,4,7,10,13,21,24,27-octaoxa-18,30-diazacyclotetratriacontane-14,17,31,34-tetrone
SMILESO=C1CCC(=O)OCCOCCOCCOCCOC(=O)CCC(=O)NCCOCCOCCOCCN1
InChIInChI=1S/C24H42N2O12/c27-21-1-3-23(29)37-19-17-35-15-13-34-14-16-36-18-20-38-24(30)4-2-22(28)26-6-8-32-10-12-33-11-9-31-7-5-25-21/h1-20H2,(H,25,27)(H,26,28)
InChIKeyUCYQRXGXKUSCAZ-UHFFFAOYSA-N
XLogP-1.02
TPSA166.18 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.60
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,13,21,24,27-octaoxa-18,30-diazacyclotetratriacontane-14,17,31,34-tetrone?
The IUPAC name of 1,4,7,10,13,21,24,27-octaoxa-18,30-diazacyclotetratriacontane-14,17,31,34-tetrone (CID 581034) is 1,4,7,10,13,21,24,27-octaoxa-18,30-diazacyclotetratriacontane-14,17,31,34-tetrone.
What is the SMILES notation for 1,4,7,10,13,21,24,27-octaoxa-18,30-diazacyclotetratriacontane-14,17,31,34-tetrone?
The canonical SMILES for 1,4,7,10,13,21,24,27-octaoxa-18,30-diazacyclotetratriacontane-14,17,31,34-tetrone is O=C1CCC(=O)OCCOCCOCCOCCOC(=O)CCC(=O)NCCOCCOCCOCCN1.
What is the InChIKey of 1,4,7,10,13,21,24,27-octaoxa-18,30-diazacyclotetratriacontane-14,17,31,34-tetrone?
The InChIKey is UCYQRXGXKUSCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O12/c27-21-1-3-23(29)37-19-17-35-15-13-34-14-16-36-18-20-38-24(30)4-2-22(28)26-6-8-32-10-12-33-11-9-31-7-5-25-21/h1-20H2,(H,25,27)(H,26,28).
What are the key properties of 1,4,7,10,13,21,24,27-octaoxa-18,30-diazacyclotetratriacontane-14,17,31,34-tetrone?
1,4,7,10,13,21,24,27-octaoxa-18,30-diazacyclotetratriacontane-14,17,31,34-tetrone has a molecular weight of 550.60 g/mol, XLogP of -1.02, 0 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13,21,24,27-octaoxa-18,30-diazacyclotetratriacontane-14,17,31,34-tetrone is sourced from PubChem (CID 581034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).