1,10,19-trioxa-4,7,13,16,22,25-hexazacycloheptacosane

C18H42N6O3 — CID 12959030

IUPAC1,10,19-trioxa-4,7,13,16,22,25-hexazacycloheptacosane
SMILESC1CNCCOCCNCCNCCOCCNCCNCCOCCN1
InChIInChI=1S/C18H42N6O3/c1-2-20-8-14-26-16-10-22-5-6-24-12-18-27-17-11-23-4-3-21-9-15-25-13-7-19-1/h19-24H,1-18H2
InChIKeyIRDSCVQDXWYTGY-UHFFFAOYSA-N
MW390.57 g/mol
LogP-2.41
Rot. Bonds

About 1,10,19-trioxa-4,7,13,16,22,25-hexazacycloheptacosane

1,10,19-trioxa-4,7,13,16,22,25-hexazacycloheptacosane (PubChem CID 12959030) has the molecular formula C18H42N6O3 and a molecular weight of 390.57 g/mol. Its IUPAC name is 1,10,19-trioxa-4,7,13,16,22,25-hexazacycloheptacosane.

Molecular Properties

Compound Name1,10,19-trioxa-4,7,13,16,22,25-hexazacycloheptacosane
PubChem CID12959030
Molecular FormulaC18H42N6O3
Molecular Weight390.57 g/mol
Exact Mass390.33
IUPAC Name1,10,19-trioxa-4,7,13,16,22,25-hexazacycloheptacosane
SMILESC1CNCCOCCNCCNCCOCCNCCNCCOCCN1
InChIInChI=1S/C18H42N6O3/c1-2-20-8-14-26-16-10-22-5-6-24-12-18-27-17-11-23-4-3-21-9-15-25-13-7-19-1/h19-24H,1-18H2
InChIKeyIRDSCVQDXWYTGY-UHFFFAOYSA-N
XLogP-2.41
TPSA99.87 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 5-2.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,10,19-trioxa-4,7,13,16,22,25-hexazacycloheptacosane?
The IUPAC name of 1,10,19-trioxa-4,7,13,16,22,25-hexazacycloheptacosane (CID 12959030) is 1,10,19-trioxa-4,7,13,16,22,25-hexazacycloheptacosane.
What is the SMILES notation for 1,10,19-trioxa-4,7,13,16,22,25-hexazacycloheptacosane?
The canonical SMILES for 1,10,19-trioxa-4,7,13,16,22,25-hexazacycloheptacosane is C1CNCCOCCNCCNCCOCCNCCNCCOCCN1.
What is the InChIKey of 1,10,19-trioxa-4,7,13,16,22,25-hexazacycloheptacosane?
The InChIKey is IRDSCVQDXWYTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H42N6O3/c1-2-20-8-14-26-16-10-22-5-6-24-12-18-27-17-11-23-4-3-21-9-15-25-13-7-19-1/h19-24H,1-18H2.
What are the key properties of 1,10,19-trioxa-4,7,13,16,22,25-hexazacycloheptacosane?
1,10,19-trioxa-4,7,13,16,22,25-hexazacycloheptacosane has a molecular weight of 390.57 g/mol, XLogP of -2.41, 0 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10,19-trioxa-4,7,13,16,22,25-hexazacycloheptacosane is sourced from PubChem (CID 12959030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).