bis(2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol);1-hydroxynaphthalene-2-carboxylic acid

C61H82N2O11 — CID 130302088

About bis(2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol);1-hydroxynaphthalene-2-carboxylic acid

bis(2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol);1-hydroxynaphthalene-2-carboxylic acid (PubChem CID 130302088) has the molecular formula C61H82N2O11 and a molecular weight of 1019.33 g/mol. Its IUPAC name is bis(2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol);1-hydroxynaphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: bis(2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol);1-hydroxynaphthalene-2-carboxylic acid
• PubChem CID: 130302088
• Molecular Formula: C61H82N2O11
• Molecular Weight: 1019.33 g/mol
• Exact Mass: 1018.59
• IUPAC Name: bis(2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol);1-hydroxynaphthalene-2-carboxylic acid
• SMILES: O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
• InChI: InChI=1S/2C25H37NO4.C11H8O3/c2*27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21;12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h2*3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2;1-6,12H,(H,13,14)
• InChIKey: PGOOTWYMMDCDBT-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 221.43 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1019.33
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol);1-hydroxynaphthalene-2-carboxylic acid?

The IUPAC name of bis(2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol);1-hydroxynaphthalene-2-carboxylic acid (CID 130302088) is bis(2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol);1-hydroxynaphthalene-2-carboxylic acid.

What is the SMILES notation for bis(2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol);1-hydroxynaphthalene-2-carboxylic acid?

The canonical SMILES for bis(2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol);1-hydroxynaphthalene-2-carboxylic acid is O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O.

What is the InChIKey of bis(2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol);1-hydroxynaphthalene-2-carboxylic acid?

The InChIKey is PGOOTWYMMDCDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H37NO4.C11H8O3/c2*27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21;12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h2*3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2;1-6,12H,(H,13,14).

What are the key properties of bis(2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol);1-hydroxynaphthalene-2-carboxylic acid?

bis(2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol);1-hydroxynaphthalene-2-carboxylic acid has a molecular weight of 1019.33 g/mol, XLogP of 10.46, 33 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol);1-hydroxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 130302088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).