3,4,11,12-tetramethyl-1,2,5,6,9,10,13,14-octazacyclohexadecane

C12H32N8 — CID 57459676

IUPAC3,4,11,12-tetramethyl-1,2,5,6,9,10,13,14-octazacyclohexadecane
SMILESCC1NNCCNNC(C)C(C)NNCCNNC1C
InChIInChI=1S/C12H32N8/c1-9-10(2)18-14-7-8-16-20-12(4)11(3)19-15-6-5-13-17-9/h9-20H,5-8H2,1-4H3
InChIKeyDHHSGLXKJPVDII-UHFFFAOYSA-N
MW288.44 g/mol
LogP-2.07
Rot. Bonds

About 3,4,11,12-tetramethyl-1,2,5,6,9,10,13,14-octazacyclohexadecane

3,4,11,12-tetramethyl-1,2,5,6,9,10,13,14-octazacyclohexadecane (PubChem CID 57459676) has the molecular formula C12H32N8 and a molecular weight of 288.44 g/mol. Its IUPAC name is 3,4,11,12-tetramethyl-1,2,5,6,9,10,13,14-octazacyclohexadecane.

Molecular Properties

Compound Name3,4,11,12-tetramethyl-1,2,5,6,9,10,13,14-octazacyclohexadecane
PubChem CID57459676
Molecular FormulaC12H32N8
Molecular Weight288.44 g/mol
Exact Mass288.27
IUPAC Name3,4,11,12-tetramethyl-1,2,5,6,9,10,13,14-octazacyclohexadecane
SMILESCC1NNCCNNC(C)C(C)NNCCNNC1C
InChIInChI=1S/C12H32N8/c1-9-10(2)18-14-7-8-16-20-12(4)11(3)19-15-6-5-13-17-9/h9-20H,5-8H2,1-4H3
InChIKeyDHHSGLXKJPVDII-UHFFFAOYSA-N
XLogP-2.07
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.44
LogP ≤ 5-2.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,4,11,12-tetramethyl-1,2,5,6,9,10,13,14-octazacyclohexadecane?
The IUPAC name of 3,4,11,12-tetramethyl-1,2,5,6,9,10,13,14-octazacyclohexadecane (CID 57459676) is 3,4,11,12-tetramethyl-1,2,5,6,9,10,13,14-octazacyclohexadecane.
What is the SMILES notation for 3,4,11,12-tetramethyl-1,2,5,6,9,10,13,14-octazacyclohexadecane?
The canonical SMILES for 3,4,11,12-tetramethyl-1,2,5,6,9,10,13,14-octazacyclohexadecane is CC1NNCCNNC(C)C(C)NNCCNNC1C.
What is the InChIKey of 3,4,11,12-tetramethyl-1,2,5,6,9,10,13,14-octazacyclohexadecane?
The InChIKey is DHHSGLXKJPVDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H32N8/c1-9-10(2)18-14-7-8-16-20-12(4)11(3)19-15-6-5-13-17-9/h9-20H,5-8H2,1-4H3.
What are the key properties of 3,4,11,12-tetramethyl-1,2,5,6,9,10,13,14-octazacyclohexadecane?
3,4,11,12-tetramethyl-1,2,5,6,9,10,13,14-octazacyclohexadecane has a molecular weight of 288.44 g/mol, XLogP of -2.07, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,11,12-tetramethyl-1,2,5,6,9,10,13,14-octazacyclohexadecane is sourced from PubChem (CID 57459676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).