2-[1,4,12-tris(2-hydroxyethyl)-1,4,8,12-tetrazacyclopentadec-8-yl]ethanol

C19H42N4O4 — CID 15776571

IUPAC2-[1,4,12-tris(2-hydroxyethyl)-1,4,8,12-tetrazacyclopentadec-8-yl]ethanol
SMILESOCCN1CCCN(CCO)CCCN(CCO)CCN(CCO)CCC1
InChIInChI=1S/C19H42N4O4/c24-16-12-20-4-1-5-21(13-17-25)7-3-9-23(15-19-27)11-10-22(14-18-26)8-2-6-20/h24-27H,1-19H2
InChIKeyWIHOLDKYLNDSGO-UHFFFAOYSA-N
MW390.57 g/mol
LogP-1.65
Rot. Bonds8

About 2-[1,4,12-tris(2-hydroxyethyl)-1,4,8,12-tetrazacyclopentadec-8-yl]ethanol

2-[1,4,12-tris(2-hydroxyethyl)-1,4,8,12-tetrazacyclopentadec-8-yl]ethanol (PubChem CID 15776571) has the molecular formula C19H42N4O4 and a molecular weight of 390.57 g/mol. Its IUPAC name is 2-[1,4,12-tris(2-hydroxyethyl)-1,4,8,12-tetrazacyclopentadec-8-yl]ethanol.

Molecular Properties

Compound Name2-[1,4,12-tris(2-hydroxyethyl)-1,4,8,12-tetrazacyclopentadec-8-yl]ethanol
PubChem CID15776571
Molecular FormulaC19H42N4O4
Molecular Weight390.57 g/mol
Exact Mass390.32
IUPAC Name2-[1,4,12-tris(2-hydroxyethyl)-1,4,8,12-tetrazacyclopentadec-8-yl]ethanol
SMILESOCCN1CCCN(CCO)CCCN(CCO)CCN(CCO)CCC1
InChIInChI=1S/C19H42N4O4/c24-16-12-20-4-1-5-21(13-17-25)7-3-9-23(15-19-27)11-10-22(14-18-26)8-2-6-20/h24-27H,1-19H2
InChIKeyWIHOLDKYLNDSGO-UHFFFAOYSA-N
XLogP-1.65
TPSA93.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 5-1.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1,4,12-tris(2-hydroxyethyl)-1,4,8,12-tetrazacyclopentadec-8-yl]ethanol?
The IUPAC name of 2-[1,4,12-tris(2-hydroxyethyl)-1,4,8,12-tetrazacyclopentadec-8-yl]ethanol (CID 15776571) is 2-[1,4,12-tris(2-hydroxyethyl)-1,4,8,12-tetrazacyclopentadec-8-yl]ethanol.
What is the SMILES notation for 2-[1,4,12-tris(2-hydroxyethyl)-1,4,8,12-tetrazacyclopentadec-8-yl]ethanol?
The canonical SMILES for 2-[1,4,12-tris(2-hydroxyethyl)-1,4,8,12-tetrazacyclopentadec-8-yl]ethanol is OCCN1CCCN(CCO)CCCN(CCO)CCN(CCO)CCC1.
What is the InChIKey of 2-[1,4,12-tris(2-hydroxyethyl)-1,4,8,12-tetrazacyclopentadec-8-yl]ethanol?
The InChIKey is WIHOLDKYLNDSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H42N4O4/c24-16-12-20-4-1-5-21(13-17-25)7-3-9-23(15-19-27)11-10-22(14-18-26)8-2-6-20/h24-27H,1-19H2.
What are the key properties of 2-[1,4,12-tris(2-hydroxyethyl)-1,4,8,12-tetrazacyclopentadec-8-yl]ethanol?
2-[1,4,12-tris(2-hydroxyethyl)-1,4,8,12-tetrazacyclopentadec-8-yl]ethanol has a molecular weight of 390.57 g/mol, XLogP of -1.65, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4,12-tris(2-hydroxyethyl)-1,4,8,12-tetrazacyclopentadec-8-yl]ethanol is sourced from PubChem (CID 15776571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).