1,4-dicyclohexyl-7-[1-(4,7-dicyclohexyl-1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane

C38H72N6 — CID 23439594

IUPAC1,4-dicyclohexyl-7-[1-(4,7-dicyclohexyl-1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane
SMILESCC(N1CCN(C2CCCCC2)CCN(C2CCCCC2)CC1)N1CCN(C2CCCCC2)CCN(C2CCCCC2)CC1
InChIInChI=1S/C38H72N6/c1-34(39-22-26-41(35-14-6-2-7-15-35)30-31-42(27-23-39)36-16-8-3-9-17-36)40-24-28-43(37-18-10-4-11-19-37)32-33-44(29-25-40)38-20-12-5-13-21-38/h34-38H,2-33H2,1H3
InChIKeyUQYBGZHFOJGUJK-UHFFFAOYSA-N
MW613.04 g/mol
LogP6.50
Rot. Bonds6

About 1,4-dicyclohexyl-7-[1-(4,7-dicyclohexyl-1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane

1,4-dicyclohexyl-7-[1-(4,7-dicyclohexyl-1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane (PubChem CID 23439594) has the molecular formula C38H72N6 and a molecular weight of 613.04 g/mol. Its IUPAC name is 1,4-dicyclohexyl-7-[1-(4,7-dicyclohexyl-1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane.

Molecular Properties

Compound Name1,4-dicyclohexyl-7-[1-(4,7-dicyclohexyl-1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane
PubChem CID23439594
Molecular FormulaC38H72N6
Molecular Weight613.04 g/mol
Exact Mass612.58
IUPAC Name1,4-dicyclohexyl-7-[1-(4,7-dicyclohexyl-1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane
SMILESCC(N1CCN(C2CCCCC2)CCN(C2CCCCC2)CC1)N1CCN(C2CCCCC2)CCN(C2CCCCC2)CC1
InChIInChI=1S/C38H72N6/c1-34(39-22-26-41(35-14-6-2-7-15-35)30-31-42(27-23-39)36-16-8-3-9-17-36)40-24-28-43(37-18-10-4-11-19-37)32-33-44(29-25-40)38-20-12-5-13-21-38/h34-38H,2-33H2,1H3
InChIKeyUQYBGZHFOJGUJK-UHFFFAOYSA-N
XLogP6.50
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.04
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,4-dicyclohexyl-7-[1-(4,7-dicyclohexyl-1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane?
The IUPAC name of 1,4-dicyclohexyl-7-[1-(4,7-dicyclohexyl-1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane (CID 23439594) is 1,4-dicyclohexyl-7-[1-(4,7-dicyclohexyl-1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane.
What is the SMILES notation for 1,4-dicyclohexyl-7-[1-(4,7-dicyclohexyl-1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane?
The canonical SMILES for 1,4-dicyclohexyl-7-[1-(4,7-dicyclohexyl-1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane is CC(N1CCN(C2CCCCC2)CCN(C2CCCCC2)CC1)N1CCN(C2CCCCC2)CCN(C2CCCCC2)CC1.
What is the InChIKey of 1,4-dicyclohexyl-7-[1-(4,7-dicyclohexyl-1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane?
The InChIKey is UQYBGZHFOJGUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72N6/c1-34(39-22-26-41(35-14-6-2-7-15-35)30-31-42(27-23-39)36-16-8-3-9-17-36)40-24-28-43(37-18-10-4-11-19-37)32-33-44(29-25-40)38-20-12-5-13-21-38/h34-38H,2-33H2,1H3.
What are the key properties of 1,4-dicyclohexyl-7-[1-(4,7-dicyclohexyl-1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane?
1,4-dicyclohexyl-7-[1-(4,7-dicyclohexyl-1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane has a molecular weight of 613.04 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dicyclohexyl-7-[1-(4,7-dicyclohexyl-1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane is sourced from PubChem (CID 23439594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).