1-[6-ethyl-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one

C22H40N4O4 — CID 58903918

IUPAC1-[6-ethyl-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one
SMILESCCC1CN(CC(C)=O)CCN(CC(C)=O)CCN(CC(C)=O)CCN1CC(C)=O
InChIInChI=1S/C22H40N4O4/c1-6-22-17-25(15-20(4)29)10-9-23(13-18(2)27)7-8-24(14-19(3)28)11-12-26(22)16-21(5)30/h22H,6-17H2,1-5H3
InChIKeyDVIJBMCDLWPGQV-UHFFFAOYSA-N
MW424.59 g/mol
LogP0.34
Rot. Bonds9

About 1-[6-ethyl-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one

1-[6-ethyl-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one (PubChem CID 58903918) has the molecular formula C22H40N4O4 and a molecular weight of 424.59 g/mol. Its IUPAC name is 1-[6-ethyl-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[6-ethyl-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one
PubChem CID58903918
Molecular FormulaC22H40N4O4
Molecular Weight424.59 g/mol
Exact Mass424.30
IUPAC Name1-[6-ethyl-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one
SMILESCCC1CN(CC(C)=O)CCN(CC(C)=O)CCN(CC(C)=O)CCN1CC(C)=O
InChIInChI=1S/C22H40N4O4/c1-6-22-17-25(15-20(4)29)10-9-23(13-18(2)27)7-8-24(14-19(3)28)11-12-26(22)16-21(5)30/h22H,6-17H2,1-5H3
InChIKeyDVIJBMCDLWPGQV-UHFFFAOYSA-N
XLogP0.34
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-ethyl-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one?
The IUPAC name of 1-[6-ethyl-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one (CID 58903918) is 1-[6-ethyl-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one.
What is the SMILES notation for 1-[6-ethyl-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one?
The canonical SMILES for 1-[6-ethyl-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one is CCC1CN(CC(C)=O)CCN(CC(C)=O)CCN(CC(C)=O)CCN1CC(C)=O.
What is the InChIKey of 1-[6-ethyl-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one?
The InChIKey is DVIJBMCDLWPGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O4/c1-6-22-17-25(15-20(4)29)10-9-23(13-18(2)27)7-8-24(14-19(3)28)11-12-26(22)16-21(5)30/h22H,6-17H2,1-5H3.
What are the key properties of 1-[6-ethyl-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one?
1-[6-ethyl-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one has a molecular weight of 424.59 g/mol, XLogP of 0.34, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-ethyl-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one is sourced from PubChem (CID 58903918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).