4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-octyl-2-N-(oxolan-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine

C22H43N7O3 — CID 23758497

IUPAC4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-octyl-2-N-(oxolan-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCNc1nc(NCCOCCOCCN)nc(NCC2CCCO2)n1
InChIInChI=1S/C22H43N7O3/c1-2-3-4-5-6-7-11-24-20-27-21(25-12-15-31-17-16-30-14-10-23)29-22(28-20)26-18-19-9-8-13-32-19/h19H,2-18,23H2,1H3,(H3,24,25,26,27,28,29)
InChIKeyWWMADTATAIFTDV-UHFFFAOYSA-N
MW453.63 g/mol
LogP2.64
Rot. Bonds20

About 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-octyl-2-N-(oxolan-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine

4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-octyl-2-N-(oxolan-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 23758497) has the molecular formula C22H43N7O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-octyl-2-N-(oxolan-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-octyl-2-N-(oxolan-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID23758497
Molecular FormulaC22H43N7O3
Molecular Weight453.63 g/mol
Exact Mass453.34
IUPAC Name4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-octyl-2-N-(oxolan-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCNc1nc(NCCOCCOCCN)nc(NCC2CCCO2)n1
InChIInChI=1S/C22H43N7O3/c1-2-3-4-5-6-7-11-24-20-27-21(25-12-15-31-17-16-30-14-10-23)29-22(28-20)26-18-19-9-8-13-32-19/h19H,2-18,23H2,1H3,(H3,24,25,26,27,28,29)
InChIKeyWWMADTATAIFTDV-UHFFFAOYSA-N
XLogP2.64
TPSA128.47 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-octyl-2-N-(oxolan-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-octyl-2-N-(oxolan-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine (CID 23758497) is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-octyl-2-N-(oxolan-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-octyl-2-N-(oxolan-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-octyl-2-N-(oxolan-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine is CCCCCCCCNc1nc(NCCOCCOCCN)nc(NCC2CCCO2)n1.
What is the InChIKey of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-octyl-2-N-(oxolan-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is WWMADTATAIFTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N7O3/c1-2-3-4-5-6-7-11-24-20-27-21(25-12-15-31-17-16-30-14-10-23)29-22(28-20)26-18-19-9-8-13-32-19/h19H,2-18,23H2,1H3,(H3,24,25,26,27,28,29).
What are the key properties of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-octyl-2-N-(oxolan-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-octyl-2-N-(oxolan-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 453.63 g/mol, XLogP of 2.64, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-octyl-2-N-(oxolan-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 23758497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).