10-[2-chloroethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[dodecyl(hydroxy)amino]decanoate

C52H101ClN2O3 — CID 171586126

About 10-[2-chloroethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[dodecyl(hydroxy)amino]decanoate

10-[2-chloroethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[dodecyl(hydroxy)amino]decanoate (PubChem CID 171586126) has the molecular formula C52H101ClN2O3 and a molecular weight of 837.84 g/mol. Its IUPAC name is 10-[2-chloroethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[dodecyl(hydroxy)amino]decanoate.

Molecular Properties

• Compound Name: 10-[2-chloroethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[dodecyl(hydroxy)amino]decanoate
• PubChem CID: 171586126
• Molecular Formula: C52H101ClN2O3
• Molecular Weight: 837.84 g/mol
• Exact Mass: 836.75
• IUPAC Name: 10-[2-chloroethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[dodecyl(hydroxy)amino]decanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCN(CCCl)CCCCCCCCCCOC(=O)CCCCCCCCCN(O)CCCCCCCCCCCC
• InChI: InChI=1S/C52H101ClN2O3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-27-33-39-46-54(50-45-53)47-40-34-28-23-24-31-37-43-51-58-52(56)44-38-32-26-25-30-36-42-49-55(57)48-41-35-29-22-14-12-10-8-6-4-2/h11,13,16-17,57H,3-10,12,14-15,18-51H2,1-2H3/b13-11-,17-16-
• InChIKey: YYRZQJJWVHIYHB-BIXSNLIQSA-N
• XLogP: 16.74
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 49
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.84
LogP ≤ 5	16.74
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 10-[2-chloroethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[dodecyl(hydroxy)amino]decanoate?

The IUPAC name of 10-[2-chloroethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[dodecyl(hydroxy)amino]decanoate (CID 171586126) is 10-[2-chloroethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[dodecyl(hydroxy)amino]decanoate.

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

The canonical SMILES for 10-[2-chloroethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[dodecyl(hydroxy)amino]decanoate is CCCCC/C=C\C/C=C\CCCCCCCCN(CCCl)CCCCCCCCCCOC(=O)CCCCCCCCCN(O)CCCCCCCCCCCC.

What is the InChIKey of 10-[2-chloroethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[dodecyl(hydroxy)amino]decanoate?

The InChIKey is YYRZQJJWVHIYHB-BIXSNLIQSA-N. The full InChI is InChI=1S/C52H101ClN2O3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-27-33-39-46-54(50-45-53)47-40-34-28-23-24-31-37-43-51-58-52(56)44-38-32-26-25-30-36-42-49-55(57)48-41-35-29-22-14-12-10-8-6-4-2/h11,13,16-17,57H,3-10,12,14-15,18-51H2,1-2H3/b13-11-,17-16-.

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

10-[2-chloroethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[dodecyl(hydroxy)amino]decanoate has a molecular weight of 837.84 g/mol, XLogP of 16.74, 49 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-chloroethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[dodecyl(hydroxy)amino]decanoate is sourced from PubChem (CID 171586126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).