2-[11-(2-hydroxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]ethanol

C16H34N4O2 — CID 59908626

IUPAC2-[11-(2-hydroxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]ethanol
SMILESOCCN1CCCN2CCN(CCO)CCCN(CC1)CC2
InChIInChI=1S/C16H34N4O2/c21-15-13-19-5-1-3-17-7-8-18(10-11-19)4-2-6-20(12-9-17)14-16-22/h21-22H,1-16H2
InChIKeyLDWUIXBVXZYFTE-UHFFFAOYSA-N
MW314.47 g/mol
LogP-1.01
Rot. Bonds4

About 2-[11-(2-hydroxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]ethanol

2-[11-(2-hydroxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]ethanol (PubChem CID 59908626) has the molecular formula C16H34N4O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-[11-(2-hydroxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]ethanol.

Molecular Properties

Compound Name2-[11-(2-hydroxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]ethanol
PubChem CID59908626
Molecular FormulaC16H34N4O2
Molecular Weight314.47 g/mol
Exact Mass314.27
IUPAC Name2-[11-(2-hydroxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]ethanol
SMILESOCCN1CCCN2CCN(CCO)CCCN(CC1)CC2
InChIInChI=1S/C16H34N4O2/c21-15-13-19-5-1-3-17-7-8-18(10-11-19)4-2-6-20(12-9-17)14-16-22/h21-22H,1-16H2
InChIKeyLDWUIXBVXZYFTE-UHFFFAOYSA-N
XLogP-1.01
TPSA53.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[11-(2-hydroxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]ethanol?
The IUPAC name of 2-[11-(2-hydroxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]ethanol (CID 59908626) is 2-[11-(2-hydroxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]ethanol.
What is the SMILES notation for 2-[11-(2-hydroxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]ethanol?
The canonical SMILES for 2-[11-(2-hydroxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]ethanol is OCCN1CCCN2CCN(CCO)CCCN(CC1)CC2.
What is the InChIKey of 2-[11-(2-hydroxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]ethanol?
The InChIKey is LDWUIXBVXZYFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O2/c21-15-13-19-5-1-3-17-7-8-18(10-11-19)4-2-6-20(12-9-17)14-16-22/h21-22H,1-16H2.
What are the key properties of 2-[11-(2-hydroxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]ethanol?
2-[11-(2-hydroxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]ethanol has a molecular weight of 314.47 g/mol, XLogP of -1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(2-hydroxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]ethanol is sourced from PubChem (CID 59908626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).