2-[2-[2-[2-[2-[[4,6-bis(4-aminobutylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol

C21H44N8O5 — CID 122674467

IUPAC2-[2-[2-[2-[2-[[4,6-bis(4-aminobutylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
SMILESNCCCCNc1nc(NCCCCN)nc(NCCOCCOCCOCCOCCO)n1
InChIInChI=1S/C21H44N8O5/c22-5-1-3-7-24-19-27-20(25-8-4-2-6-23)29-21(28-19)26-9-11-31-13-15-33-17-18-34-16-14-32-12-10-30/h30H,1-18,22-23H2,(H3,24,25,26,27,28,29)
InChIKeyJXJYPVKFBAWHQT-UHFFFAOYSA-N
MW488.63 g/mol
LogP-0.36
Rot. Bonds25

About 2-[2-[2-[2-[2-[[4,6-bis(4-aminobutylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol

2-[2-[2-[2-[2-[[4,6-bis(4-aminobutylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol (PubChem CID 122674467) has the molecular formula C21H44N8O5 and a molecular weight of 488.63 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[[4,6-bis(4-aminobutylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[[4,6-bis(4-aminobutylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
PubChem CID122674467
Molecular FormulaC21H44N8O5
Molecular Weight488.63 g/mol
Exact Mass488.34
IUPAC Name2-[2-[2-[2-[2-[[4,6-bis(4-aminobutylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
SMILESNCCCCNc1nc(NCCCCN)nc(NCCOCCOCCOCCOCCO)n1
InChIInChI=1S/C21H44N8O5/c22-5-1-3-7-24-19-27-20(25-8-4-2-6-23)29-21(28-19)26-9-11-31-13-15-33-17-18-34-16-14-32-12-10-30/h30H,1-18,22-23H2,(H3,24,25,26,27,28,29)
InChIKeyJXJYPVKFBAWHQT-UHFFFAOYSA-N
XLogP-0.36
TPSA183.95 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500488.63
LogP ≤ 5-0.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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 2-[2-[2-[2-[2-[[4,6-bis(4-aminobutylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[2-[2-[2-[[4,6-bis(4-aminobutylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol (CID 122674467) is 2-[2-[2-[2-[2-[[4,6-bis(4-aminobutylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[2-[2-[2-[[4,6-bis(4-aminobutylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[2-[2-[2-[[4,6-bis(4-aminobutylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol is NCCCCNc1nc(NCCCCN)nc(NCCOCCOCCOCCOCCO)n1.
What is the InChIKey of 2-[2-[2-[2-[2-[[4,6-bis(4-aminobutylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol?
The InChIKey is JXJYPVKFBAWHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N8O5/c22-5-1-3-7-24-19-27-20(25-8-4-2-6-23)29-21(28-19)26-9-11-31-13-15-33-17-18-34-16-14-32-12-10-30/h30H,1-18,22-23H2,(H3,24,25,26,27,28,29).
What are the key properties of 2-[2-[2-[2-[2-[[4,6-bis(4-aminobutylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol?
2-[2-[2-[2-[2-[[4,6-bis(4-aminobutylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol has a molecular weight of 488.63 g/mol, XLogP of -0.36, 25 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[[4,6-bis(4-aminobutylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 122674467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).