2-[2-[[4-[6-[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol

C29H50N10O8 — CID 54002810

IUPAC2-[2-[[4-[6-[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol
SMILESOCCOCCNc1nc(NCCOCCO)nc(C2CC3CC(c4nc(NCCOCCO)nc(NCCOCCO)n4)C2C3)n1
InChIInChI=1S/C29H50N10O8/c40-5-13-44-9-1-30-26-34-24(35-27(38-26)31-2-10-45-14-6-41)22-18-20-17-21(22)23(19-20)25-36-28(32-3-11-46-15-7-42)39-29(37-25)33-4-12-47-16-8-43/h20-23,40-43H,1-19H2,(H2,30,31,34,35,38)(H2,32,33,36,37,39)
InChIKeyKMUNVVGXCADZFC-UHFFFAOYSA-N
MW666.78 g/mol
LogP-0.96
Rot. Bonds26

About 2-[2-[[4-[6-[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol

2-[2-[[4-[6-[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol (PubChem CID 54002810) has the molecular formula C29H50N10O8 and a molecular weight of 666.78 g/mol. Its IUPAC name is 2-[2-[[4-[6-[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[4-[6-[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol
PubChem CID54002810
Molecular FormulaC29H50N10O8
Molecular Weight666.78 g/mol
Exact Mass666.38
IUPAC Name2-[2-[[4-[6-[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol
SMILESOCCOCCNc1nc(NCCOCCO)nc(C2CC3CC(c4nc(NCCOCCO)nc(NCCOCCO)n4)C2C3)n1
InChIInChI=1S/C29H50N10O8/c40-5-13-44-9-1-30-26-34-24(35-27(38-26)31-2-10-45-14-6-41)22-18-20-17-21(22)23(19-20)25-36-28(32-3-11-46-15-7-42)39-29(37-25)33-4-12-47-16-8-43/h20-23,40-43H,1-19H2,(H2,30,31,34,35,38)(H2,32,33,36,37,39)
InChIKeyKMUNVVGXCADZFC-UHFFFAOYSA-N
XLogP-0.96
TPSA243.30 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 5-0.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[[4-[6-[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[6-[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol?
The IUPAC name of 2-[2-[[4-[6-[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol (CID 54002810) is 2-[2-[[4-[6-[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[4-[6-[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[4-[6-[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol is OCCOCCNc1nc(NCCOCCO)nc(C2CC3CC(c4nc(NCCOCCO)nc(NCCOCCO)n4)C2C3)n1.
What is the InChIKey of 2-[2-[[4-[6-[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol?
The InChIKey is KMUNVVGXCADZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N10O8/c40-5-13-44-9-1-30-26-34-24(35-27(38-26)31-2-10-45-14-6-41)22-18-20-17-21(22)23(19-20)25-36-28(32-3-11-46-15-7-42)39-29(37-25)33-4-12-47-16-8-43/h20-23,40-43H,1-19H2,(H2,30,31,34,35,38)(H2,32,33,36,37,39).
What are the key properties of 2-[2-[[4-[6-[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol?
2-[2-[[4-[6-[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol has a molecular weight of 666.78 g/mol, XLogP of -0.96, 26 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[6-[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol is sourced from PubChem (CID 54002810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).