11-[2-chloroethyl-[(Z)-octadec-9-enyl]amino]undecyl 10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate

C59H113ClN2O3 — CID 171586146

About 11-[2-chloroethyl-[(Z)-octadec-9-enyl]amino]undecyl 10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate

11-[2-chloroethyl-[(Z)-octadec-9-enyl]amino]undecyl 10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate (PubChem CID 171586146) has the molecular formula C59H113ClN2O3 and a molecular weight of 934.02 g/mol. Its IUPAC name is 11-[2-chloroethyl-[(Z)-octadec-9-enyl]amino]undecyl 10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate.

Molecular Properties

• Compound Name: 11-[2-chloroethyl-[(Z)-octadec-9-enyl]amino]undecyl 10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate
• PubChem CID: 171586146
• Molecular Formula: C59H113ClN2O3
• Molecular Weight: 934.02 g/mol
• Exact Mass: 932.84
• IUPAC Name: 11-[2-chloroethyl-[(Z)-octadec-9-enyl]amino]undecyl 10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCN(O)CCCCCCCCCC(=O)OCCCCCCCCCCCN(CCCl)CCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C59H113ClN2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-34-40-46-53-61(57-52-60)54-47-41-35-29-27-31-38-44-50-58-65-59(63)51-45-39-33-32-37-43-49-56-62(64)55-48-42-36-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,64H,3-11,13,15-16,21-58H2,1-2H3/b14-12-,19-17-,20-18-
• InChIKey: HMCFZMGHTGFUNB-RQOIEFAZSA-N
• XLogP: 19.24
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 55
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.02
LogP ≤ 5	19.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[2-chloroethyl-[(Z)-octadec-9-enyl]amino]undecyl 10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate?

The IUPAC name of 11-[2-chloroethyl-[(Z)-octadec-9-enyl]amino]undecyl 10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate (CID 171586146) is 11-[2-chloroethyl-[(Z)-octadec-9-enyl]amino]undecyl 10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate.

What is the SMILES notation for 11-[2-chloroethyl-[(Z)-octadec-9-enyl]amino]undecyl 10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate?

The canonical SMILES for 11-[2-chloroethyl-[(Z)-octadec-9-enyl]amino]undecyl 10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate is CCCCC/C=C\C/C=C\CCCCCCCCN(O)CCCCCCCCCC(=O)OCCCCCCCCCCCN(CCCl)CCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of 11-[2-chloroethyl-[(Z)-octadec-9-enyl]amino]undecyl 10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate?

The InChIKey is HMCFZMGHTGFUNB-RQOIEFAZSA-N. The full InChI is InChI=1S/C59H113ClN2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-34-40-46-53-61(57-52-60)54-47-41-35-29-27-31-38-44-50-58-65-59(63)51-45-39-33-32-37-43-49-56-62(64)55-48-42-36-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,64H,3-11,13,15-16,21-58H2,1-2H3/b14-12-,19-17-,20-18-.

What are the key properties of 11-[2-chloroethyl-[(Z)-octadec-9-enyl]amino]undecyl 10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate?

11-[2-chloroethyl-[(Z)-octadec-9-enyl]amino]undecyl 10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate has a molecular weight of 934.02 g/mol, XLogP of 19.24, 55 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[2-chloroethyl-[(Z)-octadec-9-enyl]amino]undecyl 10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate is sourced from PubChem (CID 171586146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).