2-[18-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C33H58N2O7P+ — CID 121338717

About 2-[18-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[18-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 121338717) has the molecular formula C33H58N2O7P+ and a molecular weight of 625.81 g/mol. Its IUPAC name is 2-[18-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[18-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 121338717
• Molecular Formula: C33H58N2O7P+
• Molecular Weight: 625.81 g/mol
• Exact Mass: 625.40
• IUPAC Name: 2-[18-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: C[N+](C)(C)CCOP(=O)(O)OCCCCCCCCCCCCCCCCCCc1ccc(NC(=O)/C=C\C(=O)O)cc1
• InChI: InChI=1S/C33H57N2O7P/c1-35(2,3)27-29-42-43(39,40)41-28-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-30-21-23-31(24-22-30)34-32(36)25-26-33(37)38/h21-26H,4-20,27-29H2,1-3H3,(H2-,34,36,37,38,39,40)/p+1/b26-25-
• InChIKey: ZXOCGYFFRSNBSC-QPLCGJKRSA-O
• XLogP: 7.89
• TPSA: 122.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 27
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.81
LogP ≤ 5	7.89
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': 'Michael_acceptor_1', '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-[18-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[18-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 121338717) is 2-[18-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[18-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[18-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOP(=O)(O)OCCCCCCCCCCCCCCCCCCc1ccc(NC(=O)/C=C\C(=O)O)cc1.

What is the InChIKey of 2-[18-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZXOCGYFFRSNBSC-QPLCGJKRSA-O. The full InChI is InChI=1S/C33H57N2O7P/c1-35(2,3)27-29-42-43(39,40)41-28-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-30-21-23-31(24-22-30)34-32(36)25-26-33(37)38/h21-26H,4-20,27-29H2,1-3H3,(H2-,34,36,37,38,39,40)/p+1/b26-25-.

What are the key properties of 2-[18-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[18-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 625.81 g/mol, XLogP of 7.89, 27 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[18-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 121338717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).