[4-(3-hydroxypropanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl] 3-hydroxypropanoate

C14H28N4O6 — CID 175945631

IUPAC[4-(3-hydroxypropanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl] 3-hydroxypropanoate
SMILESO=C(CCO)ON1CCNCCNCCN(OC(=O)CCO)CC1
InChIInChI=1S/C14H28N4O6/c19-11-1-13(21)23-17-7-5-15-3-4-16-6-8-18(10-9-17)24-14(22)2-12-20/h15-16,19-20H,1-12H2
InChIKeyILKLTIDAIXRNRU-UHFFFAOYSA-N
MW348.40 g/mol
LogP-2.54
Rot. Bonds6

About [4-(3-hydroxypropanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl] 3-hydroxypropanoate

[4-(3-hydroxypropanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl] 3-hydroxypropanoate (PubChem CID 175945631) has the molecular formula C14H28N4O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is [4-(3-hydroxypropanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl] 3-hydroxypropanoate.

Molecular Properties

Compound Name[4-(3-hydroxypropanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl] 3-hydroxypropanoate
PubChem CID175945631
Molecular FormulaC14H28N4O6
Molecular Weight348.40 g/mol
Exact Mass348.20
IUPAC Name[4-(3-hydroxypropanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl] 3-hydroxypropanoate
SMILESO=C(CCO)ON1CCNCCNCCN(OC(=O)CCO)CC1
InChIInChI=1S/C14H28N4O6/c19-11-1-13(21)23-17-7-5-15-3-4-16-6-8-18(10-9-17)24-14(22)2-12-20/h15-16,19-20H,1-12H2
InChIKeyILKLTIDAIXRNRU-UHFFFAOYSA-N
XLogP-2.54
TPSA123.60 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 5-2.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxypropanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl] 3-hydroxypropanoate?
The IUPAC name of [4-(3-hydroxypropanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl] 3-hydroxypropanoate (CID 175945631) is [4-(3-hydroxypropanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl] 3-hydroxypropanoate.
What is the SMILES notation for [4-(3-hydroxypropanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl] 3-hydroxypropanoate?
The canonical SMILES for [4-(3-hydroxypropanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl] 3-hydroxypropanoate is O=C(CCO)ON1CCNCCNCCN(OC(=O)CCO)CC1.
What is the InChIKey of [4-(3-hydroxypropanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl] 3-hydroxypropanoate?
The InChIKey is ILKLTIDAIXRNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O6/c19-11-1-13(21)23-17-7-5-15-3-4-16-6-8-18(10-9-17)24-14(22)2-12-20/h15-16,19-20H,1-12H2.
What are the key properties of [4-(3-hydroxypropanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl] 3-hydroxypropanoate?
[4-(3-hydroxypropanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl] 3-hydroxypropanoate has a molecular weight of 348.40 g/mol, XLogP of -2.54, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxypropanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl] 3-hydroxypropanoate is sourced from PubChem (CID 175945631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).