2-[6-(1,3-dihydroxy-6-methyl-4,5-dihydroisoindol-2-yl)hexyl]-6-methyl-4,5-dihydroisoindole-1,3-diol

C24H32N2O4 — CID 54556478

About 2-[6-(1,3-dihydroxy-6-methyl-4,5-dihydroisoindol-2-yl)hexyl]-6-methyl-4,5-dihydroisoindole-1,3-diol

2-[6-(1,3-dihydroxy-6-methyl-4,5-dihydroisoindol-2-yl)hexyl]-6-methyl-4,5-dihydroisoindole-1,3-diol (PubChem CID 54556478) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[6-(1,3-dihydroxy-6-methyl-4,5-dihydroisoindol-2-yl)hexyl]-6-methyl-4,5-dihydroisoindole-1,3-diol.

Molecular Properties

• Compound Name: 2-[6-(1,3-dihydroxy-6-methyl-4,5-dihydroisoindol-2-yl)hexyl]-6-methyl-4,5-dihydroisoindole-1,3-diol
• PubChem CID: 54556478
• Molecular Formula: C24H32N2O4
• Molecular Weight: 412.53 g/mol
• Exact Mass: 412.24
• IUPAC Name: 2-[6-(1,3-dihydroxy-6-methyl-4,5-dihydroisoindol-2-yl)hexyl]-6-methyl-4,5-dihydroisoindole-1,3-diol
• SMILES: CC1=Cc2c(c(O)n(CCCCCCn3c(O)c4c(c3O)CCC(C)=C4)c2O)CC1
• InChI: InChI=1S/C24H32N2O4/c1-15-7-9-17-19(13-15)23(29)25(21(17)27)11-5-3-4-6-12-26-22(28)18-10-8-16(2)14-20(18)24(26)30/h13-14,27-30H,3-12H2,1-2H3
• InChIKey: ZNNAALIMIVBNJB-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 90.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.53
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-dihydroxy-6-methyl-4,5-dihydroisoindol-2-yl)hexyl]-6-methyl-4,5-dihydroisoindole-1,3-diol?

The IUPAC name of 2-[6-(1,3-dihydroxy-6-methyl-4,5-dihydroisoindol-2-yl)hexyl]-6-methyl-4,5-dihydroisoindole-1,3-diol (CID 54556478) is 2-[6-(1,3-dihydroxy-6-methyl-4,5-dihydroisoindol-2-yl)hexyl]-6-methyl-4,5-dihydroisoindole-1,3-diol.

What is the SMILES notation for 2-[6-(1,3-dihydroxy-6-methyl-4,5-dihydroisoindol-2-yl)hexyl]-6-methyl-4,5-dihydroisoindole-1,3-diol?

The canonical SMILES for 2-[6-(1,3-dihydroxy-6-methyl-4,5-dihydroisoindol-2-yl)hexyl]-6-methyl-4,5-dihydroisoindole-1,3-diol is CC1=Cc2c(c(O)n(CCCCCCn3c(O)c4c(c3O)CCC(C)=C4)c2O)CC1.

What is the InChIKey of 2-[6-(1,3-dihydroxy-6-methyl-4,5-dihydroisoindol-2-yl)hexyl]-6-methyl-4,5-dihydroisoindole-1,3-diol?

The InChIKey is ZNNAALIMIVBNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-15-7-9-17-19(13-15)23(29)25(21(17)27)11-5-3-4-6-12-26-22(28)18-10-8-16(2)14-20(18)24(26)30/h13-14,27-30H,3-12H2,1-2H3.

What are the key properties of 2-[6-(1,3-dihydroxy-6-methyl-4,5-dihydroisoindol-2-yl)hexyl]-6-methyl-4,5-dihydroisoindole-1,3-diol?

2-[6-(1,3-dihydroxy-6-methyl-4,5-dihydroisoindol-2-yl)hexyl]-6-methyl-4,5-dihydroisoindole-1,3-diol has a molecular weight of 412.53 g/mol, XLogP of 5.07, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1,3-dihydroxy-6-methyl-4,5-dihydroisoindol-2-yl)hexyl]-6-methyl-4,5-dihydroisoindole-1,3-diol is sourced from PubChem (CID 54556478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).