2-[[(4E,8E)-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxypentadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C32H62N2O6P+ — CID 138178079

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

2-[[(4E,8E)-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxypentadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138178079) has the molecular formula C32H62N2O6P+ and a molecular weight of 601.83 g/mol. Its IUPAC name is 2-[[(4E,8E)-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxypentadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(4E,8E)-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxypentadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138178079
• Molecular Formula: C32H62N2O6P+
• Molecular Weight: 601.83 g/mol
• Exact Mass: 601.43
• IUPAC Name: 2-[[(4E,8E)-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxypentadeca-4,8-dienoxy]-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/CCCCCC
• InChI: InChI=1S/C32H61N2O6P/c1-6-8-10-12-14-16-18-19-21-23-25-31(35)30(29-40-41(37,38)39-28-27-34(3,4)5)33-32(36)26-24-22-20-17-15-13-11-9-7-2/h16-18,20,23,25,30-31,35H,6-15,19,21-22,24,26-29H2,1-5H3,(H-,33,36,37,38)/p+1/b18-16+,20-17-,25-23+
• InChIKey: ILGJSZBQROTNDY-MBMKGBMESA-O
• XLogP: 7.23
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 27
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.83
LogP ≤ 5	7.23
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)-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxypentadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(4E,8E)-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxypentadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138178079) is 2-[[(4E,8E)-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxypentadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

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

The canonical SMILES for 2-[[(4E,8E)-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxypentadeca-4,8-dienoxy]-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/CCCCCC.

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

The InChIKey is ILGJSZBQROTNDY-MBMKGBMESA-O. The full InChI is InChI=1S/C32H61N2O6P/c1-6-8-10-12-14-16-18-19-21-23-25-31(35)30(29-40-41(37,38)39-28-27-34(3,4)5)33-32(36)26-24-22-20-17-15-13-11-9-7-2/h16-18,20,23,25,30-31,35H,6-15,19,21-22,24,26-29H2,1-5H3,(H-,33,36,37,38)/p+1/b18-16+,20-17-,25-23+.

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

2-[[(4E,8E)-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxypentadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 601.83 g/mol, XLogP of 7.23, 27 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4E,8E)-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxypentadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138178079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).