2-[[(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C68H134N2O6P+ — CID 138168758

About 2-[[(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138168758) has the molecular formula C68H134N2O6P+ and a molecular weight of 1106.80 g/mol. Its IUPAC name is 2-[[(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138168758
• Molecular Formula: C68H134N2O6P+
• Molecular Weight: 1106.80 g/mol
• Exact Mass: 1106.00
• IUPAC Name: 2-[[(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C68H133N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-50-52-54-56-58-60-62-68(72)69-66(65-76-77(73,74)75-64-63-70(3,4)5)67(71)61-59-57-55-53-51-49-47-23-21-19-17-15-13-11-9-7-2/h34-35,51,53,59,61,66-67,71H,6-33,36-50,52,54-58,60,62-65H2,1-5H3,(H-,69,72,73,74)/p+1/b35-34-,53-51+,61-59+
• InChIKey: HIKGEQMLFGCOAU-BRNKAOCDSA-O
• XLogP: 21.28
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 63
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1106.80
LogP ≤ 5	21.28
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)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138168758) is 2-[[(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[[(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is HIKGEQMLFGCOAU-BRNKAOCDSA-O. The full InChI is InChI=1S/C68H133N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-50-52-54-56-58-60-62-68(72)69-66(65-76-77(73,74)75-64-63-70(3,4)5)67(71)61-59-57-55-53-51-49-47-23-21-19-17-15-13-11-9-7-2/h34-35,51,53,59,61,66-67,71H,6-33,36-50,52,54-58,60,62-65H2,1-5H3,(H-,69,72,73,74)/p+1/b35-34-,53-51+,61-59+.

What are the key properties of 2-[[(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1106.80 g/mol, XLogP of 21.28, 63 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)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138168758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).