O-[10-[(2R)-2-[8-[3-(dimethylamino)propylamino]oxyoctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]hydroxylamine

C41H81N3O2 — CID 90830459

About O-[10-[(2R)-2-[8-[3-(dimethylamino)propylamino]oxyoctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]hydroxylamine

O-[10-[(2R)-2-[8-[3-(dimethylamino)propylamino]oxyoctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]hydroxylamine (PubChem CID 90830459) has the molecular formula C41H81N3O2 and a molecular weight of 648.12 g/mol. Its IUPAC name is O-[10-[(2R)-2-[8-[3-(dimethylamino)propylamino]oxyoctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]hydroxylamine.

Molecular Properties

• Compound Name: O-[10-[(2R)-2-[8-[3-(dimethylamino)propylamino]oxyoctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]hydroxylamine
• PubChem CID: 90830459
• Molecular Formula: C41H81N3O2
• Molecular Weight: 648.12 g/mol
• Exact Mass: 647.63
• IUPAC Name: O-[10-[(2R)-2-[8-[3-(dimethylamino)propylamino]oxyoctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]hydroxylamine
• SMILES: CCCCCCC1C=C[C@@H](CCCCCCCCONCCCN(C)C)C(C=CCCCCCCCCON)C1CCCCCC
• InChI: InChI=1S/C41H81N3O2/c1-5-7-9-21-28-38-32-33-39(29-22-17-14-16-20-26-37-46-43-34-27-35-44(3)4)41(40(38)30-23-10-8-6-2)31-24-18-13-11-12-15-19-25-36-45-42/h24,31-33,38-41,43H,5-23,25-30,34-37,42H2,1-4H3/t38?,39-,40?,41?/m1/s1
• InChIKey: IIOJNLPGULAFND-XOCLJMGPSA-N
• XLogP: 11.34
• TPSA: 59.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 34
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.12
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of O-[10-[(2R)-2-[8-[3-(dimethylamino)propylamino]oxyoctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]hydroxylamine?

The IUPAC name of O-[10-[(2R)-2-[8-[3-(dimethylamino)propylamino]oxyoctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]hydroxylamine (CID 90830459) is O-[10-[(2R)-2-[8-[3-(dimethylamino)propylamino]oxyoctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]hydroxylamine.

What is the SMILES notation for O-[10-[(2R)-2-[8-[3-(dimethylamino)propylamino]oxyoctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]hydroxylamine?

The canonical SMILES for O-[10-[(2R)-2-[8-[3-(dimethylamino)propylamino]oxyoctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]hydroxylamine is CCCCCCC1C=C[C@@H](CCCCCCCCONCCCN(C)C)C(C=CCCCCCCCCON)C1CCCCCC.

What is the InChIKey of O-[10-[(2R)-2-[8-[3-(dimethylamino)propylamino]oxyoctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]hydroxylamine?

The InChIKey is IIOJNLPGULAFND-XOCLJMGPSA-N. The full InChI is InChI=1S/C41H81N3O2/c1-5-7-9-21-28-38-32-33-39(29-22-17-14-16-20-26-37-46-43-34-27-35-44(3)4)41(40(38)30-23-10-8-6-2)31-24-18-13-11-12-15-19-25-36-45-42/h24,31-33,38-41,43H,5-23,25-30,34-37,42H2,1-4H3/t38?,39-,40?,41?/m1/s1.

What are the key properties of O-[10-[(2R)-2-[8-[3-(dimethylamino)propylamino]oxyoctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]hydroxylamine?

O-[10-[(2R)-2-[8-[3-(dimethylamino)propylamino]oxyoctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]hydroxylamine has a molecular weight of 648.12 g/mol, XLogP of 11.34, 34 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for O-[10-[(2R)-2-[8-[3-(dimethylamino)propylamino]oxyoctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]hydroxylamine is sourced from PubChem (CID 90830459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).