4-[2-[6-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiochromen-7-yl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

C28H43NO6S — CID 69445333

About 4-[2-[6-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiochromen-7-yl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

4-[2-[6-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiochromen-7-yl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (PubChem CID 69445333) has the molecular formula C28H43NO6S and a molecular weight of 521.72 g/mol. Its IUPAC name is 4-[2-[6-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiochromen-7-yl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

• Compound Name: 4-[2-[6-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiochromen-7-yl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
• PubChem CID: 69445333
• Molecular Formula: C28H43NO6S
• Molecular Weight: 521.72 g/mol
• Exact Mass: 521.28
• IUPAC Name: 4-[2-[6-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiochromen-7-yl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
• SMILES: OCc1cc(C(O)CNCCCCCCOCCCCc2ccc3c(c2)S(O)(O)CCC3)ccc1O
• InChI: InChI=1S/C28H43NO6S/c30-21-25-19-24(12-13-26(25)31)27(32)20-29-14-4-1-2-5-15-35-16-6-3-8-22-10-11-23-9-7-17-36(33,34)28(23)18-22/h10-13,18-19,27,29-34H,1-9,14-17,20-21H2
• InChIKey: HEUYGVLUPZRWLW-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 122.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	521.72
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiochromen-7-yl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?

The IUPAC name of 4-[2-[6-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiochromen-7-yl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (CID 69445333) is 4-[2-[6-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiochromen-7-yl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.

What is the SMILES notation for 4-[2-[6-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiochromen-7-yl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?

The canonical SMILES for 4-[2-[6-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiochromen-7-yl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is OCc1cc(C(O)CNCCCCCCOCCCCc2ccc3c(c2)S(O)(O)CCC3)ccc1O.

What is the InChIKey of 4-[2-[6-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiochromen-7-yl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?

The InChIKey is HEUYGVLUPZRWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO6S/c30-21-25-19-24(12-13-26(25)31)27(32)20-29-14-4-1-2-5-15-35-16-6-3-8-22-10-11-23-9-7-17-36(33,34)28(23)18-22/h10-13,18-19,27,29-34H,1-9,14-17,20-21H2.

What are the key properties of 4-[2-[6-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiochromen-7-yl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?

4-[2-[6-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiochromen-7-yl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol has a molecular weight of 521.72 g/mol, XLogP of 5.16, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiochromen-7-yl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 69445333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).