2-[4-[2-[4,7-bis(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethanol

C22H48N6O4 — CID 18512424

IUPAC2-[4-[2-[4,7-bis(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethanol
SMILESOCCN1CCN(CCO)CCN(CCN2CCN(CCO)CCN(CCO)CC2)CC1
InChIInChI=1S/C22H48N6O4/c29-19-15-25-7-3-23(4-8-26(12-11-25)16-20-30)1-2-24-5-9-27(17-21-31)13-14-28(10-6-24)18-22-32/h29-32H,1-22H2
InChIKeyPMLPHYYYDUWZCF-UHFFFAOYSA-N
MW460.66 g/mol
LogP-3.21
Rot. Bonds11

About 2-[4-[2-[4,7-bis(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethanol

2-[4-[2-[4,7-bis(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethanol (PubChem CID 18512424) has the molecular formula C22H48N6O4 and a molecular weight of 460.66 g/mol. Its IUPAC name is 2-[4-[2-[4,7-bis(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[2-[4,7-bis(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethanol
PubChem CID18512424
Molecular FormulaC22H48N6O4
Molecular Weight460.66 g/mol
Exact Mass460.37
IUPAC Name2-[4-[2-[4,7-bis(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethanol
SMILESOCCN1CCN(CCO)CCN(CCN2CCN(CCO)CCN(CCO)CC2)CC1
InChIInChI=1S/C22H48N6O4/c29-19-15-25-7-3-23(4-8-26(12-11-25)16-20-30)1-2-24-5-9-27(17-21-31)13-14-28(10-6-24)18-22-32/h29-32H,1-22H2
InChIKeyPMLPHYYYDUWZCF-UHFFFAOYSA-N
XLogP-3.21
TPSA100.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.66
LogP ≤ 5-3.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[2-[4,7-bis(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethanol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4,7-bis(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethanol?
The IUPAC name of 2-[4-[2-[4,7-bis(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethanol (CID 18512424) is 2-[4-[2-[4,7-bis(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[2-[4,7-bis(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethanol?
The canonical SMILES for 2-[4-[2-[4,7-bis(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethanol is OCCN1CCN(CCO)CCN(CCN2CCN(CCO)CCN(CCO)CC2)CC1.
What is the InChIKey of 2-[4-[2-[4,7-bis(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethanol?
The InChIKey is PMLPHYYYDUWZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N6O4/c29-19-15-25-7-3-23(4-8-26(12-11-25)16-20-30)1-2-24-5-9-27(17-21-31)13-14-28(10-6-24)18-22-32/h29-32H,1-22H2.
What are the key properties of 2-[4-[2-[4,7-bis(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethanol?
2-[4-[2-[4,7-bis(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethanol has a molecular weight of 460.66 g/mol, XLogP of -3.21, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4,7-bis(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethanol is sourced from PubChem (CID 18512424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).