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

C25H44ClN5O4 — CID 3596713

IUPACnonyl 2-[[4-chloro-6-[(2-nonoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate
SMILESCCCCCCCCCOC(=O)CNc1nc(Cl)nc(NCC(=O)OCCCCCCCCC)n1
InChIInChI=1S/C25H44ClN5O4/c1-3-5-7-9-11-13-15-17-34-21(32)19-27-24-29-23(26)30-25(31-24)28-20-22(33)35-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyRKJPCHOFSNXCPD-UHFFFAOYSA-N
MW514.11 g/mol
LogP5.94
Rot. Bonds22

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

nonyl 2-[[4-chloro-6-[(2-nonoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate (PubChem CID 3596713) has the molecular formula C25H44ClN5O4 and a molecular weight of 514.11 g/mol. Its IUPAC name is nonyl 2-[[4-chloro-6-[(2-nonoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate.

Molecular Properties

Compound Namenonyl 2-[[4-chloro-6-[(2-nonoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate
PubChem CID3596713
Molecular FormulaC25H44ClN5O4
Molecular Weight514.11 g/mol
Exact Mass513.31
IUPAC Namenonyl 2-[[4-chloro-6-[(2-nonoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate
SMILESCCCCCCCCCOC(=O)CNc1nc(Cl)nc(NCC(=O)OCCCCCCCCC)n1
InChIInChI=1S/C25H44ClN5O4/c1-3-5-7-9-11-13-15-17-34-21(32)19-27-24-29-23(26)30-25(31-24)28-20-22(33)35-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyRKJPCHOFSNXCPD-UHFFFAOYSA-N
XLogP5.94
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.11
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze nonyl 2-[[4-chloro-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-chloro-6-[(2-nonoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate?
The IUPAC name of nonyl 2-[[4-chloro-6-[(2-nonoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate (CID 3596713) is nonyl 2-[[4-chloro-6-[(2-nonoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate.
What is the SMILES notation for nonyl 2-[[4-chloro-6-[(2-nonoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate?
The canonical SMILES for nonyl 2-[[4-chloro-6-[(2-nonoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate is CCCCCCCCCOC(=O)CNc1nc(Cl)nc(NCC(=O)OCCCCCCCCC)n1.
What is the InChIKey of nonyl 2-[[4-chloro-6-[(2-nonoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate?
The InChIKey is RKJPCHOFSNXCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44ClN5O4/c1-3-5-7-9-11-13-15-17-34-21(32)19-27-24-29-23(26)30-25(31-24)28-20-22(33)35-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3,(H2,27,28,29,30,31).
What are the key properties of nonyl 2-[[4-chloro-6-[(2-nonoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate?
nonyl 2-[[4-chloro-6-[(2-nonoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate has a molecular weight of 514.11 g/mol, XLogP of 5.94, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-[[4-chloro-6-[(2-nonoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate is sourced from PubChem (CID 3596713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).