4-[2-(dimethylamino)ethylsulfonyl]-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol

C25H41NO4S — CID 156744356

About 4-[2-(dimethylamino)ethylsulfonyl]-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol

4-[2-(dimethylamino)ethylsulfonyl]-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol (PubChem CID 156744356) has the molecular formula C25H41NO4S and a molecular weight of 451.67 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethylsulfonyl]-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol.

Molecular Properties

• Compound Name: 4-[2-(dimethylamino)ethylsulfonyl]-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol
• PubChem CID: 156744356
• Molecular Formula: C25H41NO4S
• Molecular Weight: 451.67 g/mol
• Exact Mass: 451.28
• IUPAC Name: 4-[2-(dimethylamino)ethylsulfonyl]-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol
• SMILES: CCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1S(=O)(=O)CCN(C)C
• InChI: InChI=1S/C25H41NO4S/c1-7-8-9-13-21-18-23(27)22(15-14-20(4)12-10-11-19(2)3)24(28)25(21)31(29,30)17-16-26(5)6/h11,14,18,27-28H,7-10,12-13,15-17H2,1-6H3
• InChIKey: QUXVQEMPUKFEEL-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.67
LogP ≤ 5	5.40
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethylsulfonyl]-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol?

The IUPAC name of 4-[2-(dimethylamino)ethylsulfonyl]-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol (CID 156744356) is 4-[2-(dimethylamino)ethylsulfonyl]-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol.

What is the SMILES notation for 4-[2-(dimethylamino)ethylsulfonyl]-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol?

The canonical SMILES for 4-[2-(dimethylamino)ethylsulfonyl]-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol is CCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1S(=O)(=O)CCN(C)C.

What is the InChIKey of 4-[2-(dimethylamino)ethylsulfonyl]-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol?

The InChIKey is QUXVQEMPUKFEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO4S/c1-7-8-9-13-21-18-23(27)22(15-14-20(4)12-10-11-19(2)3)24(28)25(21)31(29,30)17-16-26(5)6/h11,14,18,27-28H,7-10,12-13,15-17H2,1-6H3.

What are the key properties of 4-[2-(dimethylamino)ethylsulfonyl]-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol?

4-[2-(dimethylamino)ethylsulfonyl]-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol has a molecular weight of 451.67 g/mol, XLogP of 5.40, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(dimethylamino)ethylsulfonyl]-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol is sourced from PubChem (CID 156744356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).