1,15-dioxa-4,8,12,18,22,26-hexazacyclooctacosane

C20H46N6O2 — CID 54456129

IUPAC1,15-dioxa-4,8,12,18,22,26-hexazacyclooctacosane
SMILESC1CNCCCNCCOCCNCCCNCCCNCCOCCNC1
InChIInChI=1S/C20H46N6O2/c1-5-21-6-2-10-24-15-19-28-20-16-26-12-4-8-22-7-3-11-25-14-18-27-17-13-23-9-1/h21-26H,1-20H2
InChIKeyWYHVPSBEKLUPKS-UHFFFAOYSA-N
MW402.63 g/mol
LogP-0.87
Rot. Bonds

About 1,15-dioxa-4,8,12,18,22,26-hexazacyclooctacosane

1,15-dioxa-4,8,12,18,22,26-hexazacyclooctacosane (PubChem CID 54456129) has the molecular formula C20H46N6O2 and a molecular weight of 402.63 g/mol. Its IUPAC name is 1,15-dioxa-4,8,12,18,22,26-hexazacyclooctacosane.

Molecular Properties

Compound Name1,15-dioxa-4,8,12,18,22,26-hexazacyclooctacosane
PubChem CID54456129
Molecular FormulaC20H46N6O2
Molecular Weight402.63 g/mol
Exact Mass402.37
IUPAC Name1,15-dioxa-4,8,12,18,22,26-hexazacyclooctacosane
SMILESC1CNCCCNCCOCCNCCCNCCCNCCOCCNC1
InChIInChI=1S/C20H46N6O2/c1-5-21-6-2-10-24-15-19-28-20-16-26-12-4-8-22-7-3-11-25-14-18-27-17-13-23-9-1/h21-26H,1-20H2
InChIKeyWYHVPSBEKLUPKS-UHFFFAOYSA-N
XLogP-0.87
TPSA90.64 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.63
LogP ≤ 5-0.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,15-dioxa-4,8,12,18,22,26-hexazacyclooctacosane?
The IUPAC name of 1,15-dioxa-4,8,12,18,22,26-hexazacyclooctacosane (CID 54456129) is 1,15-dioxa-4,8,12,18,22,26-hexazacyclooctacosane.
What is the SMILES notation for 1,15-dioxa-4,8,12,18,22,26-hexazacyclooctacosane?
The canonical SMILES for 1,15-dioxa-4,8,12,18,22,26-hexazacyclooctacosane is C1CNCCCNCCOCCNCCCNCCCNCCOCCNC1.
What is the InChIKey of 1,15-dioxa-4,8,12,18,22,26-hexazacyclooctacosane?
The InChIKey is WYHVPSBEKLUPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H46N6O2/c1-5-21-6-2-10-24-15-19-28-20-16-26-12-4-8-22-7-3-11-25-14-18-27-17-13-23-9-1/h21-26H,1-20H2.
What are the key properties of 1,15-dioxa-4,8,12,18,22,26-hexazacyclooctacosane?
1,15-dioxa-4,8,12,18,22,26-hexazacyclooctacosane has a molecular weight of 402.63 g/mol, XLogP of -0.87, 0 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,15-dioxa-4,8,12,18,22,26-hexazacyclooctacosane is sourced from PubChem (CID 54456129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).