[2-[5-[cyclohexyl-[2-[2-hydroxyethyl(methyl)amino]ethyl]amino]pentanoyloxymethyl]-3-(6,6-didecoxyhexanoyloxy)propyl] 6,6-didecoxyhexanoate

C72H140N2O11 — CID 177227006

About [2-[5-[cyclohexyl-[2-[2-hydroxyethyl(methyl)amino]ethyl]amino]pentanoyloxymethyl]-3-(6,6-didecoxyhexanoyloxy)propyl] 6,6-didecoxyhexanoate

[2-[5-[cyclohexyl-[2-[2-hydroxyethyl(methyl)amino]ethyl]amino]pentanoyloxymethyl]-3-(6,6-didecoxyhexanoyloxy)propyl] 6,6-didecoxyhexanoate (PubChem CID 177227006) has the molecular formula C72H140N2O11 and a molecular weight of 1209.91 g/mol. Its IUPAC name is [2-[5-[cyclohexyl-[2-[2-hydroxyethyl(methyl)amino]ethyl]amino]pentanoyloxymethyl]-3-(6,6-didecoxyhexanoyloxy)propyl] 6,6-didecoxyhexanoate.

Molecular Properties

• Compound Name: [2-[5-[cyclohexyl-[2-[2-hydroxyethyl(methyl)amino]ethyl]amino]pentanoyloxymethyl]-3-(6,6-didecoxyhexanoyloxy)propyl] 6,6-didecoxyhexanoate
• PubChem CID: 177227006
• Molecular Formula: C72H140N2O11
• Molecular Weight: 1209.91 g/mol
• Exact Mass: 1209.05
• IUPAC Name: [2-[5-[cyclohexyl-[2-[2-hydroxyethyl(methyl)amino]ethyl]amino]pentanoyloxymethyl]-3-(6,6-didecoxyhexanoyloxy)propyl] 6,6-didecoxyhexanoate
• SMILES: CCCCCCCCCCOC(CCCCC(=O)OCC(COC(=O)CCCCC(OCCCCCCCCCC)OCCCCCCCCCC)COC(=O)CCCCN(CCN(C)CCO)C1CCCCC1)OCCCCCCCCCC
• InChI: InChI=1S/C72H140N2O11/c1-6-10-14-18-22-26-30-43-59-79-71(80-60-44-31-27-23-19-15-11-7-2)52-39-37-49-68(76)83-63-66(65-85-70(78)51-41-42-54-74(56-55-73(5)57-58-75)67-47-35-34-36-48-67)64-84-69(77)50-38-40-53-72(81-61-45-32-28-24-20-16-12-8-3)82-62-46-33-29-25-21-17-13-9-4/h66-67,71-72,75H,6-65H2,1-5H3
• InChIKey: MYQYULGLNSHSCG-UHFFFAOYSA-N
• XLogP: 18.36
• TPSA: 142.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 67
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1209.91
LogP ≤ 5	18.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[5-[cyclohexyl-[2-[2-hydroxyethyl(methyl)amino]ethyl]amino]pentanoyloxymethyl]-3-(6,6-didecoxyhexanoyloxy)propyl] 6,6-didecoxyhexanoate?

The IUPAC name of [2-[5-[cyclohexyl-[2-[2-hydroxyethyl(methyl)amino]ethyl]amino]pentanoyloxymethyl]-3-(6,6-didecoxyhexanoyloxy)propyl] 6,6-didecoxyhexanoate (CID 177227006) is [2-[5-[cyclohexyl-[2-[2-hydroxyethyl(methyl)amino]ethyl]amino]pentanoyloxymethyl]-3-(6,6-didecoxyhexanoyloxy)propyl] 6,6-didecoxyhexanoate.

What is the SMILES notation for [2-[5-[cyclohexyl-[2-[2-hydroxyethyl(methyl)amino]ethyl]amino]pentanoyloxymethyl]-3-(6,6-didecoxyhexanoyloxy)propyl] 6,6-didecoxyhexanoate?

The canonical SMILES for [2-[5-[cyclohexyl-[2-[2-hydroxyethyl(methyl)amino]ethyl]amino]pentanoyloxymethyl]-3-(6,6-didecoxyhexanoyloxy)propyl] 6,6-didecoxyhexanoate is CCCCCCCCCCOC(CCCCC(=O)OCC(COC(=O)CCCCC(OCCCCCCCCCC)OCCCCCCCCCC)COC(=O)CCCCN(CCN(C)CCO)C1CCCCC1)OCCCCCCCCCC.

What is the InChIKey of [2-[5-[cyclohexyl-[2-[2-hydroxyethyl(methyl)amino]ethyl]amino]pentanoyloxymethyl]-3-(6,6-didecoxyhexanoyloxy)propyl] 6,6-didecoxyhexanoate?

The InChIKey is MYQYULGLNSHSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H140N2O11/c1-6-10-14-18-22-26-30-43-59-79-71(80-60-44-31-27-23-19-15-11-7-2)52-39-37-49-68(76)83-63-66(65-85-70(78)51-41-42-54-74(56-55-73(5)57-58-75)67-47-35-34-36-48-67)64-84-69(77)50-38-40-53-72(81-61-45-32-28-24-20-16-12-8-3)82-62-46-33-29-25-21-17-13-9-4/h66-67,71-72,75H,6-65H2,1-5H3.

What are the key properties of [2-[5-[cyclohexyl-[2-[2-hydroxyethyl(methyl)amino]ethyl]amino]pentanoyloxymethyl]-3-(6,6-didecoxyhexanoyloxy)propyl] 6,6-didecoxyhexanoate?

[2-[5-[cyclohexyl-[2-[2-hydroxyethyl(methyl)amino]ethyl]amino]pentanoyloxymethyl]-3-(6,6-didecoxyhexanoyloxy)propyl] 6,6-didecoxyhexanoate has a molecular weight of 1209.91 g/mol, XLogP of 18.36, 67 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[cyclohexyl-[2-[2-hydroxyethyl(methyl)amino]ethyl]amino]pentanoyloxymethyl]-3-(6,6-didecoxyhexanoyloxy)propyl] 6,6-didecoxyhexanoate is sourced from PubChem (CID 177227006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).