3,6,9,12-tetramethyl-1-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

C16H28N4O4 — CID 167054675

IUPAC3,6,9,12-tetramethyl-1-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESCC(C)CN1C(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C1C
InChIInChI=1S/C16H28N4O4/c1-8(2)7-20-12(6)15(23)18-10(4)13(21)17-9(3)14(22)19-11(5)16(20)24/h8-12H,7H2,1-6H3,(H,17,21)(H,18,23)(H,19,22)
InChIKeyWMAVZUWKKRLYLX-UHFFFAOYSA-N
MW340.42 g/mol
LogP-0.61
Rot. Bonds2

About 3,6,9,12-tetramethyl-1-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

3,6,9,12-tetramethyl-1-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (PubChem CID 167054675) has the molecular formula C16H28N4O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 3,6,9,12-tetramethyl-1-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name3,6,9,12-tetramethyl-1-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
PubChem CID167054675
Molecular FormulaC16H28N4O4
Molecular Weight340.42 g/mol
Exact Mass340.21
IUPAC Name3,6,9,12-tetramethyl-1-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESCC(C)CN1C(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C1C
InChIInChI=1S/C16H28N4O4/c1-8(2)7-20-12(6)15(23)18-10(4)13(21)17-9(3)14(22)19-11(5)16(20)24/h8-12H,7H2,1-6H3,(H,17,21)(H,18,23)(H,19,22)
InChIKeyWMAVZUWKKRLYLX-UHFFFAOYSA-N
XLogP-0.61
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6,9,12-tetramethyl-1-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The IUPAC name of 3,6,9,12-tetramethyl-1-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (CID 167054675) is 3,6,9,12-tetramethyl-1-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.
What is the SMILES notation for 3,6,9,12-tetramethyl-1-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The canonical SMILES for 3,6,9,12-tetramethyl-1-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is CC(C)CN1C(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C1C.
What is the InChIKey of 3,6,9,12-tetramethyl-1-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The InChIKey is WMAVZUWKKRLYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O4/c1-8(2)7-20-12(6)15(23)18-10(4)13(21)17-9(3)14(22)19-11(5)16(20)24/h8-12H,7H2,1-6H3,(H,17,21)(H,18,23)(H,19,22).
What are the key properties of 3,6,9,12-tetramethyl-1-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
3,6,9,12-tetramethyl-1-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone has a molecular weight of 340.42 g/mol, XLogP of -0.61, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9,12-tetramethyl-1-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is sourced from PubChem (CID 167054675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).