2-[[(4E,8E,12E)-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxytricosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C40H76N2O6P+ — CID 138194713

About 2-[[(4E,8E,12E)-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxytricosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(4E,8E,12E)-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxytricosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138194713) has the molecular formula C40H76N2O6P+ and a molecular weight of 712.03 g/mol. Its IUPAC name is 2-[[(4E,8E,12E)-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxytricosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(4E,8E,12E)-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxytricosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138194713
• Molecular Formula: C40H76N2O6P+
• Molecular Weight: 712.03 g/mol
• Exact Mass: 711.54
• IUPAC Name: 2-[[(4E,8E,12E)-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxytricosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCC/C=C\CCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCC
• InChI: InChI=1S/C40H75N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-26-27-29-31-33-39(43)38(37-48-49(45,46)47-36-35-42(3,4)5)41-40(44)34-32-30-28-25-15-13-11-9-7-2/h20-21,24-26,28,31,33,38-39,43H,6-19,22-23,27,29-30,32,34-37H2,1-5H3,(H-,41,44,45,46)/p+1/b21-20+,26-24+,28-25-,33-31+
• InChIKey: KKWMOKHUZWDXLE-PHCMHQPISA-O
• XLogP: 10.13
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 34
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.03
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(4E,8E,12E)-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxytricosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(4E,8E,12E)-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxytricosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138194713) is 2-[[(4E,8E,12E)-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxytricosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(4E,8E,12E)-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxytricosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(4E,8E,12E)-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxytricosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCC/C=C\CCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCC.

What is the InChIKey of 2-[[(4E,8E,12E)-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxytricosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is KKWMOKHUZWDXLE-PHCMHQPISA-O. The full InChI is InChI=1S/C40H75N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-26-27-29-31-33-39(43)38(37-48-49(45,46)47-36-35-42(3,4)5)41-40(44)34-32-30-28-25-15-13-11-9-7-2/h20-21,24-26,28,31,33,38-39,43H,6-19,22-23,27,29-30,32,34-37H2,1-5H3,(H-,41,44,45,46)/p+1/b21-20+,26-24+,28-25-,33-31+.

What are the key properties of 2-[[(4E,8E,12E)-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxytricosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(4E,8E,12E)-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxytricosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 712.03 g/mol, XLogP of 10.13, 34 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4E,8E,12E)-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxytricosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138194713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).