3-[2-[2-[2-[2-[5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[2-[2-[(4E,6E,8E,10E)-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoxy]ethoxy]ethoxy]propyl]propanamide

C52H94N2O12 — CID 139470587

About 3-[2-[2-[2-[2-[5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[2-[2-[(4E,6E,8E,10E)-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoxy]ethoxy]ethoxy]propyl]propanamide

3-[2-[2-[2-[2-[5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[2-[2-[(4E,6E,8E,10E)-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoxy]ethoxy]ethoxy]propyl]propanamide (PubChem CID 139470587) has the molecular formula C52H94N2O12 and a molecular weight of 939.33 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[2-[2-[(4E,6E,8E,10E)-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoxy]ethoxy]ethoxy]propyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[2-[5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[2-[2-[(4E,6E,8E,10E)-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoxy]ethoxy]ethoxy]propyl]propanamide
• PubChem CID: 139470587
• Molecular Formula: C52H94N2O12
• Molecular Weight: 939.33 g/mol
• Exact Mass: 938.68
• IUPAC Name: 3-[2-[2-[2-[2-[5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[2-[2-[(4E,6E,8E,10E)-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoxy]ethoxy]ethoxy]propyl]propanamide
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CCCOCCOCCOCCCNC(=O)CCOCCOCCOCCOCCOCCCCCOCCOCCOCCCN)C(C)(C)CCC1
• InChI: InChI=1S/C52H94N2O12/c1-47(16-11-17-48(2)19-20-50-49(3)18-12-22-52(50,4)5)15-7-10-27-58-33-39-63-41-35-60-29-14-24-54-51(55)21-30-61-36-42-65-44-46-66-45-43-64-38-32-57-26-9-6-8-25-56-31-37-62-40-34-59-28-13-23-53/h11,15-17,19-20H,6-10,12-14,18,21-46,53H2,1-5H3,(H,54,55)/b16-11+,20-19+,47-15+,48-17+
• InChIKey: LSLLOFQBHMFQRI-ORFSDWFOSA-N
• XLogP: 7.90
• TPSA: 156.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 48
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.33
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[2-[2-[(4E,6E,8E,10E)-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoxy]ethoxy]ethoxy]propyl]propanamide?

The IUPAC name of 3-[2-[2-[2-[2-[5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[2-[2-[(4E,6E,8E,10E)-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoxy]ethoxy]ethoxy]propyl]propanamide (CID 139470587) is 3-[2-[2-[2-[2-[5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[2-[2-[(4E,6E,8E,10E)-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoxy]ethoxy]ethoxy]propyl]propanamide.

What is the SMILES notation for 3-[2-[2-[2-[2-[5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[2-[2-[(4E,6E,8E,10E)-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoxy]ethoxy]ethoxy]propyl]propanamide?

The canonical SMILES for 3-[2-[2-[2-[2-[5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[2-[2-[(4E,6E,8E,10E)-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoxy]ethoxy]ethoxy]propyl]propanamide is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CCCOCCOCCOCCCNC(=O)CCOCCOCCOCCOCCOCCCCCOCCOCCOCCCN)C(C)(C)CCC1.

What is the InChIKey of 3-[2-[2-[2-[2-[5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[2-[2-[(4E,6E,8E,10E)-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoxy]ethoxy]ethoxy]propyl]propanamide?

The InChIKey is LSLLOFQBHMFQRI-ORFSDWFOSA-N. The full InChI is InChI=1S/C52H94N2O12/c1-47(16-11-17-48(2)19-20-50-49(3)18-12-22-52(50,4)5)15-7-10-27-58-33-39-63-41-35-60-29-14-24-54-51(55)21-30-61-36-42-65-44-46-66-45-43-64-38-32-57-26-9-6-8-25-56-31-37-62-40-34-59-28-13-23-53/h11,15-17,19-20H,6-10,12-14,18,21-46,53H2,1-5H3,(H,54,55)/b16-11+,20-19+,47-15+,48-17+.

What are the key properties of 3-[2-[2-[2-[2-[5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[2-[2-[(4E,6E,8E,10E)-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoxy]ethoxy]ethoxy]propyl]propanamide?

3-[2-[2-[2-[2-[5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[2-[2-[(4E,6E,8E,10E)-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoxy]ethoxy]ethoxy]propyl]propanamide has a molecular weight of 939.33 g/mol, XLogP of 7.90, 48 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[2-[5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[2-[2-[(4E,6E,8E,10E)-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoxy]ethoxy]ethoxy]propyl]propanamide is sourced from PubChem (CID 139470587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).