2-[(Z)-10-[(2R)-2-[8-[2-(dimethylamino)ethylperoxy]octyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]peroxy-N,N-dimethylethanamine

C44H86N2O4 — CID 58763460

About 2-[(Z)-10-[(2R)-2-[8-[2-(dimethylamino)ethylperoxy]octyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]peroxy-N,N-dimethylethanamine

2-[(Z)-10-[(2R)-2-[8-[2-(dimethylamino)ethylperoxy]octyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]peroxy-N,N-dimethylethanamine (PubChem CID 58763460) has the molecular formula C44H86N2O4 and a molecular weight of 707.18 g/mol. Its IUPAC name is 2-[(Z)-10-[(2R)-2-[8-[2-(dimethylamino)ethylperoxy]octyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]peroxy-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[(Z)-10-[(2R)-2-[8-[2-(dimethylamino)ethylperoxy]octyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]peroxy-N,N-dimethylethanamine
• PubChem CID: 58763460
• Molecular Formula: C44H86N2O4
• Molecular Weight: 707.18 g/mol
• Exact Mass: 706.66
• IUPAC Name: 2-[(Z)-10-[(2R)-2-[8-[2-(dimethylamino)ethylperoxy]octyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]peroxy-N,N-dimethylethanamine
• SMILES: CCCCCCC1C=C[C@@H](CCCCCCCCOOCCN(C)C)C(/C=C\CCCCCCCCOOCCN(C)C)C1CCCCCC
• InChI: InChI=1S/C44H86N2O4/c1-7-9-11-23-29-41-33-34-42(30-24-19-16-18-22-28-38-48-50-40-36-46(5)6)44(43(41)31-25-12-10-8-2)32-26-20-15-13-14-17-21-27-37-47-49-39-35-45(3)4/h26,32-34,41-44H,7-25,27-31,35-40H2,1-6H3/b32-26-/t41?,42-,43?,44?/m1/s1
• InChIKey: VWOYKOCYTNDUDT-CBAUVCSESA-N
• XLogP: 12.00
• TPSA: 43.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.18
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	0
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-10-[(2R)-2-[8-[2-(dimethylamino)ethylperoxy]octyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]peroxy-N,N-dimethylethanamine?

The IUPAC name of 2-[(Z)-10-[(2R)-2-[8-[2-(dimethylamino)ethylperoxy]octyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]peroxy-N,N-dimethylethanamine (CID 58763460) is 2-[(Z)-10-[(2R)-2-[8-[2-(dimethylamino)ethylperoxy]octyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]peroxy-N,N-dimethylethanamine.

What is the SMILES notation for 2-[(Z)-10-[(2R)-2-[8-[2-(dimethylamino)ethylperoxy]octyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]peroxy-N,N-dimethylethanamine?

The canonical SMILES for 2-[(Z)-10-[(2R)-2-[8-[2-(dimethylamino)ethylperoxy]octyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]peroxy-N,N-dimethylethanamine is CCCCCCC1C=C[C@@H](CCCCCCCCOOCCN(C)C)C(/C=C\CCCCCCCCOOCCN(C)C)C1CCCCCC.

What is the InChIKey of 2-[(Z)-10-[(2R)-2-[8-[2-(dimethylamino)ethylperoxy]octyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]peroxy-N,N-dimethylethanamine?

The InChIKey is VWOYKOCYTNDUDT-CBAUVCSESA-N. The full InChI is InChI=1S/C44H86N2O4/c1-7-9-11-23-29-41-33-34-42(30-24-19-16-18-22-28-38-48-50-40-36-46(5)6)44(43(41)31-25-12-10-8-2)32-26-20-15-13-14-17-21-27-37-47-49-39-35-45(3)4/h26,32-34,41-44H,7-25,27-31,35-40H2,1-6H3/b32-26-/t41?,42-,43?,44?/m1/s1.

What are the key properties of 2-[(Z)-10-[(2R)-2-[8-[2-(dimethylamino)ethylperoxy]octyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]peroxy-N,N-dimethylethanamine?

2-[(Z)-10-[(2R)-2-[8-[2-(dimethylamino)ethylperoxy]octyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]peroxy-N,N-dimethylethanamine has a molecular weight of 707.18 g/mol, XLogP of 12.00, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-10-[(2R)-2-[8-[2-(dimethylamino)ethylperoxy]octyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]peroxy-N,N-dimethylethanamine is sourced from PubChem (CID 58763460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).