2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate

C35H67N2O6P — CID 165182432

About 2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate

2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate (PubChem CID 165182432) has the molecular formula C35H67N2O6P and a molecular weight of 642.90 g/mol. Its IUPAC name is 2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate
• PubChem CID: 165182432
• Molecular Formula: C35H67N2O6P
• Molecular Weight: 642.90 g/mol
• Exact Mass: 642.47
• IUPAC Name: 2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCC
• InChI: InChI=1S/C35H67N2O6P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-29-35(39)37-33(32-43-44(40,41)42-31-30-36)34(38)28-26-24-22-10-8-6-4-2/h12-13,15-16,26,28,33-34,38H,3-11,14,17-25,27,29-32,36H2,1-2H3,(H,37,39)(H,40,41)/b13-12-,16-15-,28-26+
• InChIKey: AGYGGXJSJRYGHB-VDLBIVBBSA-N
• XLogP: 8.82
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.90
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate (CID 165182432) is 2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCC.

What is the InChIKey of 2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate?

The InChIKey is AGYGGXJSJRYGHB-VDLBIVBBSA-N. The full InChI is InChI=1S/C35H67N2O6P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-29-35(39)37-33(32-43-44(40,41)42-31-30-36)34(38)28-26-24-22-10-8-6-4-2/h12-13,15-16,26,28,33-34,38H,3-11,14,17-25,27,29-32,36H2,1-2H3,(H,37,39)(H,40,41)/b13-12-,16-15-,28-26+.

What are the key properties of 2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate?

2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate has a molecular weight of 642.90 g/mol, XLogP of 8.82, 32 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate is sourced from PubChem (CID 165182432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).