dodecyl 2-[[4-[(2-dodecoxy-2-oxoethyl)amino]-6-(3-dodecoxypropylamino)-1,3,5-triazin-2-yl]amino]acetate

C46H88N6O5 — CID 58841534

About dodecyl 2-[[4-[(2-dodecoxy-2-oxoethyl)amino]-6-(3-dodecoxypropylamino)-1,3,5-triazin-2-yl]amino]acetate

dodecyl 2-[[4-[(2-dodecoxy-2-oxoethyl)amino]-6-(3-dodecoxypropylamino)-1,3,5-triazin-2-yl]amino]acetate (PubChem CID 58841534) has the molecular formula C46H88N6O5 and a molecular weight of 805.25 g/mol. Its IUPAC name is dodecyl 2-[[4-[(2-dodecoxy-2-oxoethyl)amino]-6-(3-dodecoxypropylamino)-1,3,5-triazin-2-yl]amino]acetate.

Molecular Properties

• Compound Name: dodecyl 2-[[4-[(2-dodecoxy-2-oxoethyl)amino]-6-(3-dodecoxypropylamino)-1,3,5-triazin-2-yl]amino]acetate
• PubChem CID: 58841534
• Molecular Formula: C46H88N6O5
• Molecular Weight: 805.25 g/mol
• Exact Mass: 804.68
• IUPAC Name: dodecyl 2-[[4-[(2-dodecoxy-2-oxoethyl)amino]-6-(3-dodecoxypropylamino)-1,3,5-triazin-2-yl]amino]acetate
• SMILES: CCCCCCCCCCCCOCCCNc1nc(NCC(=O)OCCCCCCCCCCCC)nc(NCC(=O)OCCCCCCCCCCCC)n1
• InChI: InChI=1S/C46H88N6O5/c1-4-7-10-13-16-19-22-25-28-31-36-55-37-34-35-47-44-50-45(48-40-42(53)56-38-32-29-26-23-20-17-14-11-8-5-2)52-46(51-44)49-41-43(54)57-39-33-30-27-24-21-18-15-12-9-6-3/h4-41H2,1-3H3,(H3,47,48,49,50,51,52)
• InChIKey: UPKZXTAJWCBRQJ-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 136.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 44
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.25
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[[4-[(2-dodecoxy-2-oxoethyl)amino]-6-(3-dodecoxypropylamino)-1,3,5-triazin-2-yl]amino]acetate?

The IUPAC name of dodecyl 2-[[4-[(2-dodecoxy-2-oxoethyl)amino]-6-(3-dodecoxypropylamino)-1,3,5-triazin-2-yl]amino]acetate (CID 58841534) is dodecyl 2-[[4-[(2-dodecoxy-2-oxoethyl)amino]-6-(3-dodecoxypropylamino)-1,3,5-triazin-2-yl]amino]acetate.

What is the SMILES notation for dodecyl 2-[[4-[(2-dodecoxy-2-oxoethyl)amino]-6-(3-dodecoxypropylamino)-1,3,5-triazin-2-yl]amino]acetate?

The canonical SMILES for dodecyl 2-[[4-[(2-dodecoxy-2-oxoethyl)amino]-6-(3-dodecoxypropylamino)-1,3,5-triazin-2-yl]amino]acetate is CCCCCCCCCCCCOCCCNc1nc(NCC(=O)OCCCCCCCCCCCC)nc(NCC(=O)OCCCCCCCCCCCC)n1.

What is the InChIKey of dodecyl 2-[[4-[(2-dodecoxy-2-oxoethyl)amino]-6-(3-dodecoxypropylamino)-1,3,5-triazin-2-yl]amino]acetate?

The InChIKey is UPKZXTAJWCBRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H88N6O5/c1-4-7-10-13-16-19-22-25-28-31-36-55-37-34-35-47-44-50-45(48-40-42(53)56-38-32-29-26-23-20-17-14-11-8-5-2)52-46(51-44)49-41-43(54)57-39-33-30-27-24-21-18-15-12-9-6-3/h4-41H2,1-3H3,(H3,47,48,49,50,51,52).

What are the key properties of dodecyl 2-[[4-[(2-dodecoxy-2-oxoethyl)amino]-6-(3-dodecoxypropylamino)-1,3,5-triazin-2-yl]amino]acetate?

dodecyl 2-[[4-[(2-dodecoxy-2-oxoethyl)amino]-6-(3-dodecoxypropylamino)-1,3,5-triazin-2-yl]amino]acetate has a molecular weight of 805.25 g/mol, XLogP of 12.36, 44 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl 2-[[4-[(2-dodecoxy-2-oxoethyl)amino]-6-(3-dodecoxypropylamino)-1,3,5-triazin-2-yl]amino]acetate is sourced from PubChem (CID 58841534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).