[3-[2-[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

C46H84Cl2N5O9P — CID 139034195

About [3-[2-[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

[3-[2-[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 139034195) has the molecular formula C46H84Cl2N5O9P and a molecular weight of 953.08 g/mol. Its IUPAC name is [3-[2-[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [3-[2-[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
• PubChem CID: 139034195
• Molecular Formula: C46H84Cl2N5O9P
• Molecular Weight: 953.08 g/mol
• Exact Mass: 951.54
• IUPAC Name: [3-[2-[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCCCNc1nc(Cl)nc(Cl)n1)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H84Cl2N5O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-33-42(55)59-38-40(62-43(56)34-30-26-24-22-20-18-16-14-12-10-8-6-4-2)39-61-63(57,58)60-37-36-49-41(54)32-28-27-31-35-50-46-52-44(47)51-45(48)53-46/h40H,3-39H2,1-2H3,(H,49,54)(H,57,58)(H,50,51,52,53)
• InChIKey: GRCSXPHJFGBFJB-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 188.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 45
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.08
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The IUPAC name of [3-[2-[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (CID 139034195) is [3-[2-[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

What is the SMILES notation for [3-[2-[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The canonical SMILES for [3-[2-[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCCCNc1nc(Cl)nc(Cl)n1)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [3-[2-[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The InChIKey is GRCSXPHJFGBFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H84Cl2N5O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-33-42(55)59-38-40(62-43(56)34-30-26-24-22-20-18-16-14-12-10-8-6-4-2)39-61-63(57,58)60-37-36-49-41(54)32-28-27-31-35-50-46-52-44(47)51-45(48)53-46/h40H,3-39H2,1-2H3,(H,49,54)(H,57,58)(H,50,51,52,53).

What are the key properties of [3-[2-[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

[3-[2-[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 953.08 g/mol, XLogP of 12.82, 45 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 139034195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).