1,4,7,10-tetraheptyl-1,4,7,10-tetrazacyclotridecane

C37H78N4 — CID 24824731

IUPAC1,4,7,10-tetraheptyl-1,4,7,10-tetrazacyclotridecane
SMILESCCCCCCCN1CCCN(CCCCCCC)CCN(CCCCCCC)CCN(CCCCCCC)CC1
InChIInChI=1S/C37H78N4/c1-5-9-13-17-21-26-38-30-25-31-39(27-22-18-14-10-6-2)33-35-41(29-24-20-16-12-8-4)37-36-40(34-32-38)28-23-19-15-11-7-3/h5-37H2,1-4H3
InChIKeySIBPDQSMJMXWDX-UHFFFAOYSA-N
MW579.06 g/mol
LogP9.48
Rot. Bonds24

About 1,4,7,10-tetraheptyl-1,4,7,10-tetrazacyclotridecane

1,4,7,10-tetraheptyl-1,4,7,10-tetrazacyclotridecane (PubChem CID 24824731) has the molecular formula C37H78N4 and a molecular weight of 579.06 g/mol. Its IUPAC name is 1,4,7,10-tetraheptyl-1,4,7,10-tetrazacyclotridecane.

Molecular Properties

Compound Name1,4,7,10-tetraheptyl-1,4,7,10-tetrazacyclotridecane
PubChem CID24824731
Molecular FormulaC37H78N4
Molecular Weight579.06 g/mol
Exact Mass578.62
IUPAC Name1,4,7,10-tetraheptyl-1,4,7,10-tetrazacyclotridecane
SMILESCCCCCCCN1CCCN(CCCCCCC)CCN(CCCCCCC)CCN(CCCCCCC)CC1
InChIInChI=1S/C37H78N4/c1-5-9-13-17-21-26-38-30-25-31-39(27-22-18-14-10-6-2)33-35-41(29-24-20-16-12-8-4)37-36-40(34-32-38)28-23-19-15-11-7-3/h5-37H2,1-4H3
InChIKeySIBPDQSMJMXWDX-UHFFFAOYSA-N
XLogP9.48
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.06
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4,7,10-tetraheptyl-1,4,7,10-tetrazacyclotridecane?
The IUPAC name of 1,4,7,10-tetraheptyl-1,4,7,10-tetrazacyclotridecane (CID 24824731) is 1,4,7,10-tetraheptyl-1,4,7,10-tetrazacyclotridecane.
What is the SMILES notation for 1,4,7,10-tetraheptyl-1,4,7,10-tetrazacyclotridecane?
The canonical SMILES for 1,4,7,10-tetraheptyl-1,4,7,10-tetrazacyclotridecane is CCCCCCCN1CCCN(CCCCCCC)CCN(CCCCCCC)CCN(CCCCCCC)CC1.
What is the InChIKey of 1,4,7,10-tetraheptyl-1,4,7,10-tetrazacyclotridecane?
The InChIKey is SIBPDQSMJMXWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H78N4/c1-5-9-13-17-21-26-38-30-25-31-39(27-22-18-14-10-6-2)33-35-41(29-24-20-16-12-8-4)37-36-40(34-32-38)28-23-19-15-11-7-3/h5-37H2,1-4H3.
What are the key properties of 1,4,7,10-tetraheptyl-1,4,7,10-tetrazacyclotridecane?
1,4,7,10-tetraheptyl-1,4,7,10-tetrazacyclotridecane has a molecular weight of 579.06 g/mol, XLogP of 9.48, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10-tetraheptyl-1,4,7,10-tetrazacyclotridecane is sourced from PubChem (CID 24824731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).