1-(8-phenyloctyl)-1,4,7,10-tetrazacyclododecane

C22H40N4 — CID 137439180

IUPAC1-(8-phenyloctyl)-1,4,7,10-tetrazacyclododecane
SMILESc1ccc(CCCCCCCCN2CCNCCNCCNCC2)cc1
InChIInChI=1S/C22H40N4/c1(3-6-10-22-11-7-5-8-12-22)2-4-9-19-26-20-17-24-15-13-23-14-16-25-18-21-26/h5,7-8,11-12,23-25H,1-4,6,9-10,13-21H2
InChIKeyKISHBVUULBTBLR-UHFFFAOYSA-N
MW360.59 g/mol
LogP2.65
Rot. Bonds9

About 1-(8-phenyloctyl)-1,4,7,10-tetrazacyclododecane

1-(8-phenyloctyl)-1,4,7,10-tetrazacyclododecane (PubChem CID 137439180) has the molecular formula C22H40N4 and a molecular weight of 360.59 g/mol. Its IUPAC name is 1-(8-phenyloctyl)-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1-(8-phenyloctyl)-1,4,7,10-tetrazacyclododecane
PubChem CID137439180
Molecular FormulaC22H40N4
Molecular Weight360.59 g/mol
Exact Mass360.33
IUPAC Name1-(8-phenyloctyl)-1,4,7,10-tetrazacyclododecane
SMILESc1ccc(CCCCCCCCN2CCNCCNCCNCC2)cc1
InChIInChI=1S/C22H40N4/c1(3-6-10-22-11-7-5-8-12-22)2-4-9-19-26-20-17-24-15-13-23-14-16-25-18-21-26/h5,7-8,11-12,23-25H,1-4,6,9-10,13-21H2
InChIKeyKISHBVUULBTBLR-UHFFFAOYSA-N
XLogP2.65
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.59
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(8-phenyloctyl)-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1-(8-phenyloctyl)-1,4,7,10-tetrazacyclododecane (CID 137439180) is 1-(8-phenyloctyl)-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1-(8-phenyloctyl)-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1-(8-phenyloctyl)-1,4,7,10-tetrazacyclododecane is c1ccc(CCCCCCCCN2CCNCCNCCNCC2)cc1.
What is the InChIKey of 1-(8-phenyloctyl)-1,4,7,10-tetrazacyclododecane?
The InChIKey is KISHBVUULBTBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4/c1(3-6-10-22-11-7-5-8-12-22)2-4-9-19-26-20-17-24-15-13-23-14-16-25-18-21-26/h5,7-8,11-12,23-25H,1-4,6,9-10,13-21H2.
What are the key properties of 1-(8-phenyloctyl)-1,4,7,10-tetrazacyclododecane?
1-(8-phenyloctyl)-1,4,7,10-tetrazacyclododecane has a molecular weight of 360.59 g/mol, XLogP of 2.65, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-phenyloctyl)-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 137439180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).