1,12,23,34-tetrazacyclotetratetracontane

C40H84N4 — CID 15722582

IUPAC1,12,23,34-tetrazacyclotetratetracontane
SMILESC1CCCCCNCCCCCCCCCCNCCCCCCCCCCNCCCCCCCCCCNCCCC1
InChIInChI=1S/C40H84N4/c1-2-10-18-26-34-42-36-28-20-12-5-6-14-22-30-38-44-40-32-24-16-8-7-15-23-31-39-43-37-29-21-13-4-3-11-19-27-35-41-33-25-17-9-1/h41-44H,1-40H2
InChIKeyKAXUWDKIVNMFQK-UHFFFAOYSA-N
MW621.14 g/mol
LogP10.84
Rot. Bonds

About 1,12,23,34-tetrazacyclotetratetracontane

1,12,23,34-tetrazacyclotetratetracontane (PubChem CID 15722582) has the molecular formula C40H84N4 and a molecular weight of 621.14 g/mol. Its IUPAC name is 1,12,23,34-tetrazacyclotetratetracontane.

Molecular Properties

Compound Name1,12,23,34-tetrazacyclotetratetracontane
PubChem CID15722582
Molecular FormulaC40H84N4
Molecular Weight621.14 g/mol
Exact Mass620.67
IUPAC Name1,12,23,34-tetrazacyclotetratetracontane
SMILESC1CCCCCNCCCCCCCCCCNCCCCCCCCCCNCCCCCCCCCCNCCCC1
InChIInChI=1S/C40H84N4/c1-2-10-18-26-34-42-36-28-20-12-5-6-14-22-30-38-44-40-32-24-16-8-7-15-23-31-39-43-37-29-21-13-4-3-11-19-27-35-41-33-25-17-9-1/h41-44H,1-40H2
InChIKeyKAXUWDKIVNMFQK-UHFFFAOYSA-N
XLogP10.84
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.14
LogP ≤ 510.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,12,23,34-tetrazacyclotetratetracontane?
The IUPAC name of 1,12,23,34-tetrazacyclotetratetracontane (CID 15722582) is 1,12,23,34-tetrazacyclotetratetracontane.
What is the SMILES notation for 1,12,23,34-tetrazacyclotetratetracontane?
The canonical SMILES for 1,12,23,34-tetrazacyclotetratetracontane is C1CCCCCNCCCCCCCCCCNCCCCCCCCCCNCCCCCCCCCCNCCCC1.
What is the InChIKey of 1,12,23,34-tetrazacyclotetratetracontane?
The InChIKey is KAXUWDKIVNMFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H84N4/c1-2-10-18-26-34-42-36-28-20-12-5-6-14-22-30-38-44-40-32-24-16-8-7-15-23-31-39-43-37-29-21-13-4-3-11-19-27-35-41-33-25-17-9-1/h41-44H,1-40H2.
What are the key properties of 1,12,23,34-tetrazacyclotetratetracontane?
1,12,23,34-tetrazacyclotetratetracontane has a molecular weight of 621.14 g/mol, XLogP of 10.84, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,12,23,34-tetrazacyclotetratetracontane is sourced from PubChem (CID 15722582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).