nonyl 2-[[4-cyano-6-[(2-nonoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate

C26H44N6O4 — CID 5164687

IUPACnonyl 2-[[4-cyano-6-[(2-nonoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate
SMILESCCCCCCCCCOC(=O)CNc1nc(C#N)nc(NCC(=O)OCCCCCCCCC)n1
InChIInChI=1S/C26H44N6O4/c1-3-5-7-9-11-13-15-17-35-23(33)20-28-25-30-22(19-27)31-26(32-25)29-21-24(34)36-18-16-14-12-10-8-6-4-2/h3-18,20-21H2,1-2H3,(H2,28,29,30,31,32)
InChIKeyMRGYPQGNUXHUIG-UHFFFAOYSA-N
MW504.68 g/mol
LogP5.15
Rot. Bonds22

About nonyl 2-[[4-cyano-6-[(2-nonoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate

nonyl 2-[[4-cyano-6-[(2-nonoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate (PubChem CID 5164687) has the molecular formula C26H44N6O4 and a molecular weight of 504.68 g/mol. Its IUPAC name is nonyl 2-[[4-cyano-6-[(2-nonoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate.

Molecular Properties

Compound Namenonyl 2-[[4-cyano-6-[(2-nonoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate
PubChem CID5164687
Molecular FormulaC26H44N6O4
Molecular Weight504.68 g/mol
Exact Mass504.34
IUPAC Namenonyl 2-[[4-cyano-6-[(2-nonoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate
SMILESCCCCCCCCCOC(=O)CNc1nc(C#N)nc(NCC(=O)OCCCCCCCCC)n1
InChIInChI=1S/C26H44N6O4/c1-3-5-7-9-11-13-15-17-35-23(33)20-28-25-30-22(19-27)31-26(32-25)29-21-24(34)36-18-16-14-12-10-8-6-4-2/h3-18,20-21H2,1-2H3,(H2,28,29,30,31,32)
InChIKeyMRGYPQGNUXHUIG-UHFFFAOYSA-N
XLogP5.15
TPSA139.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.68
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze nonyl 2-[[4-cyano-6-[(2-nonoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of nonyl 2-[[4-cyano-6-[(2-nonoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate?
The IUPAC name of nonyl 2-[[4-cyano-6-[(2-nonoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate (CID 5164687) is nonyl 2-[[4-cyano-6-[(2-nonoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate.
What is the SMILES notation for nonyl 2-[[4-cyano-6-[(2-nonoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate?
The canonical SMILES for nonyl 2-[[4-cyano-6-[(2-nonoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate is CCCCCCCCCOC(=O)CNc1nc(C#N)nc(NCC(=O)OCCCCCCCCC)n1.
What is the InChIKey of nonyl 2-[[4-cyano-6-[(2-nonoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate?
The InChIKey is MRGYPQGNUXHUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N6O4/c1-3-5-7-9-11-13-15-17-35-23(33)20-28-25-30-22(19-27)31-26(32-25)29-21-24(34)36-18-16-14-12-10-8-6-4-2/h3-18,20-21H2,1-2H3,(H2,28,29,30,31,32).
What are the key properties of nonyl 2-[[4-cyano-6-[(2-nonoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate?
nonyl 2-[[4-cyano-6-[(2-nonoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate has a molecular weight of 504.68 g/mol, XLogP of 5.15, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-[[4-cyano-6-[(2-nonoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate is sourced from PubChem (CID 5164687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).