1,4,7,10-tetrakis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

C24H44N4O4 — CID 146611403

IUPAC1,4,7,10-tetrakis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESCC(C)CN1CC(=O)N(CC(C)C)CC(=O)N(CC(C)C)CC(=O)N(CC(C)C)CC1=O
InChIInChI=1S/C24H44N4O4/c1-17(2)9-25-13-22(30)27(11-19(5)6)15-24(32)28(12-20(7)8)16-23(31)26(10-18(3)4)14-21(25)29/h17-20H,9-16H2,1-8H3
InChIKeySJRNMWOBZSTBNL-UHFFFAOYSA-N
MW452.64 g/mol
LogP1.94
Rot. Bonds8

About 1,4,7,10-tetrakis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

1,4,7,10-tetrakis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (PubChem CID 146611403) has the molecular formula C24H44N4O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is 1,4,7,10-tetrakis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name1,4,7,10-tetrakis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
PubChem CID146611403
Molecular FormulaC24H44N4O4
Molecular Weight452.64 g/mol
Exact Mass452.34
IUPAC Name1,4,7,10-tetrakis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESCC(C)CN1CC(=O)N(CC(C)C)CC(=O)N(CC(C)C)CC(=O)N(CC(C)C)CC1=O
InChIInChI=1S/C24H44N4O4/c1-17(2)9-25-13-22(30)27(11-19(5)6)15-24(32)28(12-20(7)8)16-23(31)26(10-18(3)4)14-21(25)29/h17-20H,9-16H2,1-8H3
InChIKeySJRNMWOBZSTBNL-UHFFFAOYSA-N
XLogP1.94
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4,7,10-tetrakis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The IUPAC name of 1,4,7,10-tetrakis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (CID 146611403) is 1,4,7,10-tetrakis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.
What is the SMILES notation for 1,4,7,10-tetrakis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The canonical SMILES for 1,4,7,10-tetrakis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is CC(C)CN1CC(=O)N(CC(C)C)CC(=O)N(CC(C)C)CC(=O)N(CC(C)C)CC1=O.
What is the InChIKey of 1,4,7,10-tetrakis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The InChIKey is SJRNMWOBZSTBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N4O4/c1-17(2)9-25-13-22(30)27(11-19(5)6)15-24(32)28(12-20(7)8)16-23(31)26(10-18(3)4)14-21(25)29/h17-20H,9-16H2,1-8H3.
What are the key properties of 1,4,7,10-tetrakis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
1,4,7,10-tetrakis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone has a molecular weight of 452.64 g/mol, XLogP of 1.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10-tetrakis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is sourced from PubChem (CID 146611403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).