12,12-diethyl-2,2,9,9-tetramethyl-1,4,7,10-tetrazacyclotridecane-3,8,11,13-tetrone

C17H30N4O4 — CID 19591339

IUPAC12,12-diethyl-2,2,9,9-tetramethyl-1,4,7,10-tetrazacyclotridecane-3,8,11,13-tetrone
SMILESCCC1(CC)C(=O)NC(C)(C)C(=O)NCCNC(=O)C(C)(C)NC1=O
InChIInChI=1S/C17H30N4O4/c1-7-17(8-2)13(24)20-15(3,4)11(22)18-9-10-19-12(23)16(5,6)21-14(17)25/h7-10H2,1-6H3,(H,18,22)(H,19,23)(H,20,24)(H,21,25)
InChIKeyDXGCPAORXMGQQM-UHFFFAOYSA-N
MW354.45 g/mol
LogP-0.17
Rot. Bonds2

About 12,12-diethyl-2,2,9,9-tetramethyl-1,4,7,10-tetrazacyclotridecane-3,8,11,13-tetrone

12,12-diethyl-2,2,9,9-tetramethyl-1,4,7,10-tetrazacyclotridecane-3,8,11,13-tetrone (PubChem CID 19591339) has the molecular formula C17H30N4O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 12,12-diethyl-2,2,9,9-tetramethyl-1,4,7,10-tetrazacyclotridecane-3,8,11,13-tetrone.

Molecular Properties

Compound Name12,12-diethyl-2,2,9,9-tetramethyl-1,4,7,10-tetrazacyclotridecane-3,8,11,13-tetrone
PubChem CID19591339
Molecular FormulaC17H30N4O4
Molecular Weight354.45 g/mol
Exact Mass354.23
IUPAC Name12,12-diethyl-2,2,9,9-tetramethyl-1,4,7,10-tetrazacyclotridecane-3,8,11,13-tetrone
SMILESCCC1(CC)C(=O)NC(C)(C)C(=O)NCCNC(=O)C(C)(C)NC1=O
InChIInChI=1S/C17H30N4O4/c1-7-17(8-2)13(24)20-15(3,4)11(22)18-9-10-19-12(23)16(5,6)21-14(17)25/h7-10H2,1-6H3,(H,18,22)(H,19,23)(H,20,24)(H,21,25)
InChIKeyDXGCPAORXMGQQM-UHFFFAOYSA-N
XLogP-0.17
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12,12-diethyl-2,2,9,9-tetramethyl-1,4,7,10-tetrazacyclotridecane-3,8,11,13-tetrone?
The IUPAC name of 12,12-diethyl-2,2,9,9-tetramethyl-1,4,7,10-tetrazacyclotridecane-3,8,11,13-tetrone (CID 19591339) is 12,12-diethyl-2,2,9,9-tetramethyl-1,4,7,10-tetrazacyclotridecane-3,8,11,13-tetrone.
What is the SMILES notation for 12,12-diethyl-2,2,9,9-tetramethyl-1,4,7,10-tetrazacyclotridecane-3,8,11,13-tetrone?
The canonical SMILES for 12,12-diethyl-2,2,9,9-tetramethyl-1,4,7,10-tetrazacyclotridecane-3,8,11,13-tetrone is CCC1(CC)C(=O)NC(C)(C)C(=O)NCCNC(=O)C(C)(C)NC1=O.
What is the InChIKey of 12,12-diethyl-2,2,9,9-tetramethyl-1,4,7,10-tetrazacyclotridecane-3,8,11,13-tetrone?
The InChIKey is DXGCPAORXMGQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O4/c1-7-17(8-2)13(24)20-15(3,4)11(22)18-9-10-19-12(23)16(5,6)21-14(17)25/h7-10H2,1-6H3,(H,18,22)(H,19,23)(H,20,24)(H,21,25).
What are the key properties of 12,12-diethyl-2,2,9,9-tetramethyl-1,4,7,10-tetrazacyclotridecane-3,8,11,13-tetrone?
12,12-diethyl-2,2,9,9-tetramethyl-1,4,7,10-tetrazacyclotridecane-3,8,11,13-tetrone has a molecular weight of 354.45 g/mol, XLogP of -0.17, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-diethyl-2,2,9,9-tetramethyl-1,4,7,10-tetrazacyclotridecane-3,8,11,13-tetrone is sourced from PubChem (CID 19591339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).