2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanol

C16H36N4O4 — CID 5232111

IUPAC2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanol
SMILESOCCN1CCN(CCO)CCN(CCO)CCN(CCO)CC1
InChIInChI=1S/C16H36N4O4/c21-13-9-17-1-2-18(10-14-22)5-6-20(12-16-24)8-7-19(4-3-17)11-15-23/h21-24H,1-16H2
InChIKeyYPHIRJIQSXLKOH-UHFFFAOYSA-N
MW348.49 g/mol
LogP-2.82
Rot. Bonds8

About 2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanol

2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanol (PubChem CID 5232111) has the molecular formula C16H36N4O4 and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanol.

Molecular Properties

Compound Name2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanol
PubChem CID5232111
Molecular FormulaC16H36N4O4
Molecular Weight348.49 g/mol
Exact Mass348.27
IUPAC Name2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanol
SMILESOCCN1CCN(CCO)CCN(CCO)CCN(CCO)CC1
InChIInChI=1S/C16H36N4O4/c21-13-9-17-1-2-18(10-14-22)5-6-20(12-16-24)8-7-19(4-3-17)11-15-23/h21-24H,1-16H2
InChIKeyYPHIRJIQSXLKOH-UHFFFAOYSA-N
XLogP-2.82
TPSA93.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 5-2.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanol?
The IUPAC name of 2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanol (CID 5232111) is 2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanol.
What is the SMILES notation for 2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanol?
The canonical SMILES for 2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanol is OCCN1CCN(CCO)CCN(CCO)CCN(CCO)CC1.
What is the InChIKey of 2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanol?
The InChIKey is YPHIRJIQSXLKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N4O4/c21-13-9-17-1-2-18(10-14-22)5-6-20(12-16-24)8-7-19(4-3-17)11-15-23/h21-24H,1-16H2.
What are the key properties of 2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanol?
2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanol has a molecular weight of 348.49 g/mol, XLogP of -2.82, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanol is sourced from PubChem (CID 5232111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).