1,2,3,4,5,6,7,8-octazacyclohenicosane

C13H34N8 — CID 68502889

IUPAC1,2,3,4,5,6,7,8-octazacyclohenicosane
SMILESC1CCCCCCNNNNNNNNCCCCCC1
InChIInChI=1S/C13H34N8/c1-2-4-6-8-10-12-14-16-18-20-21-19-17-15-13-11-9-7-5-3-1/h14-21H,1-13H2
InChIKeyXBEDYEDCLQUVIR-UHFFFAOYSA-N
MW302.47 g/mol
LogP0.41
Rot. Bonds

About 1,2,3,4,5,6,7,8-octazacyclohenicosane

1,2,3,4,5,6,7,8-octazacyclohenicosane (PubChem CID 68502889) has the molecular formula C13H34N8 and a molecular weight of 302.47 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octazacyclohenicosane.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8-octazacyclohenicosane
PubChem CID68502889
Molecular FormulaC13H34N8
Molecular Weight302.47 g/mol
Exact Mass302.29
IUPAC Name1,2,3,4,5,6,7,8-octazacyclohenicosane
SMILESC1CCCCCCNNNNNNNNCCCCCC1
InChIInChI=1S/C13H34N8/c1-2-4-6-8-10-12-14-16-18-20-21-19-17-15-13-11-9-7-5-3-1/h14-21H,1-13H2
InChIKeyXBEDYEDCLQUVIR-UHFFFAOYSA-N
XLogP0.41
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.47
LogP ≤ 50.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

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octane;1,2,3,4-tetrazacyclododecane
CID 174612378
1,2,3,4,5,6,7,8,9,10,11,12,13-tridecazacyclodotetracont-41-yne
CID 177307020
1,2,3,4,5,6,7,8,9-nonazacyclodotriacontane-20-carboxylic acid
CID 176986817
1,2,3-triazacyclohexadec-10-yne
CID 142678796
diazepane;ethane
CID 168978288
1,2,3-triazacyclododec-9-ene
CID 154112697
piperazine;triazinane
CID 161428593
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CID 159272795
diazinane;methanol;tungsten
CID 162764240

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octazacyclohenicosane?
The IUPAC name of 1,2,3,4,5,6,7,8-octazacyclohenicosane (CID 68502889) is 1,2,3,4,5,6,7,8-octazacyclohenicosane.
What is the SMILES notation for 1,2,3,4,5,6,7,8-octazacyclohenicosane?
The canonical SMILES for 1,2,3,4,5,6,7,8-octazacyclohenicosane is C1CCCCCCNNNNNNNNCCCCCC1.
What is the InChIKey of 1,2,3,4,5,6,7,8-octazacyclohenicosane?
The InChIKey is XBEDYEDCLQUVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H34N8/c1-2-4-6-8-10-12-14-16-18-20-21-19-17-15-13-11-9-7-5-3-1/h14-21H,1-13H2.
What are the key properties of 1,2,3,4,5,6,7,8-octazacyclohenicosane?
1,2,3,4,5,6,7,8-octazacyclohenicosane has a molecular weight of 302.47 g/mol, XLogP of 0.41, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8-octazacyclohenicosane is sourced from PubChem (CID 68502889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).