1,7-dioxa-4,10-diazacyclododecane;piperazine;1,4,10,13-tetraoxa-7,16-diazacyclooctadecane

C24H54N6O6 — CID 158651614

IUPAC1,7-dioxa-4,10-diazacyclododecane;piperazine;1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
SMILESC1CNCCN1.C1COCCNCCOCCN1.C1COCCOCCNCCOCCOCCN1
InChIInChI=1S/C12H26N2O4.C8H18N2O2.C4H10N2/c1-5-15-9-10-17-7-3-14-4-8-18-12-11-16-6-2-13-1;1-5-11-7-3-10-4-8-12-6-2-9-1;1-2-6-4-3-5-1/h13-14H,1-12H2;9-10H,1-8H2;5-6H,1-4H2
InChIKeyIBPWNTMKXQOBEJ-UHFFFAOYSA-N
MW522.73 g/mol
LogP-2.36
Rot. Bonds

About 1,7-dioxa-4,10-diazacyclododecane;piperazine;1,4,10,13-tetraoxa-7,16-diazacyclooctadecane

1,7-dioxa-4,10-diazacyclododecane;piperazine;1,4,10,13-tetraoxa-7,16-diazacyclooctadecane (PubChem CID 158651614) has the molecular formula C24H54N6O6 and a molecular weight of 522.73 g/mol. Its IUPAC name is 1,7-dioxa-4,10-diazacyclododecane;piperazine;1,4,10,13-tetraoxa-7,16-diazacyclooctadecane.

Molecular Properties

Compound Name1,7-dioxa-4,10-diazacyclododecane;piperazine;1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
PubChem CID158651614
Molecular FormulaC24H54N6O6
Molecular Weight522.73 g/mol
Exact Mass522.41
IUPAC Name1,7-dioxa-4,10-diazacyclododecane;piperazine;1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
SMILESC1CNCCN1.C1COCCNCCOCCN1.C1COCCOCCNCCOCCOCCN1
InChIInChI=1S/C12H26N2O4.C8H18N2O2.C4H10N2/c1-5-15-9-10-17-7-3-14-4-8-18-12-11-16-6-2-13-1;1-5-11-7-3-10-4-8-12-6-2-9-1;1-2-6-4-3-5-1/h13-14H,1-12H2;9-10H,1-8H2;5-6H,1-4H2
InChIKeyIBPWNTMKXQOBEJ-UHFFFAOYSA-N
XLogP-2.36
TPSA127.56 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 5-2.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

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sodium morpholine
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CID 87713044
CID 87713044
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CID 53471170
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CID 11313835
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CID 91516807
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CID 158402895

Frequently Asked Questions

What is the IUPAC name of 1,7-dioxa-4,10-diazacyclododecane;piperazine;1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
The IUPAC name of 1,7-dioxa-4,10-diazacyclododecane;piperazine;1,4,10,13-tetraoxa-7,16-diazacyclooctadecane (CID 158651614) is 1,7-dioxa-4,10-diazacyclododecane;piperazine;1,4,10,13-tetraoxa-7,16-diazacyclooctadecane.
What is the SMILES notation for 1,7-dioxa-4,10-diazacyclododecane;piperazine;1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
The canonical SMILES for 1,7-dioxa-4,10-diazacyclododecane;piperazine;1,4,10,13-tetraoxa-7,16-diazacyclooctadecane is C1CNCCN1.C1COCCNCCOCCN1.C1COCCOCCNCCOCCOCCN1.
What is the InChIKey of 1,7-dioxa-4,10-diazacyclododecane;piperazine;1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
The InChIKey is IBPWNTMKXQOBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O4.C8H18N2O2.C4H10N2/c1-5-15-9-10-17-7-3-14-4-8-18-12-11-16-6-2-13-1;1-5-11-7-3-10-4-8-12-6-2-9-1;1-2-6-4-3-5-1/h13-14H,1-12H2;9-10H,1-8H2;5-6H,1-4H2.
What are the key properties of 1,7-dioxa-4,10-diazacyclododecane;piperazine;1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
1,7-dioxa-4,10-diazacyclododecane;piperazine;1,4,10,13-tetraoxa-7,16-diazacyclooctadecane has a molecular weight of 522.73 g/mol, XLogP of -2.36, 0 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dioxa-4,10-diazacyclododecane;piperazine;1,4,10,13-tetraoxa-7,16-diazacyclooctadecane is sourced from PubChem (CID 158651614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).