8-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]octyl-triphenylphosphanium;methanesulfonate

C36H42NO6PS — CID 174955749

About 8-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]octyl-triphenylphosphanium;methanesulfonate

8-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]octyl-triphenylphosphanium;methanesulfonate (PubChem CID 174955749) has the molecular formula C36H42NO6PS and a molecular weight of 647.77 g/mol. Its IUPAC name is 8-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]octyl-triphenylphosphanium;methanesulfonate.

Molecular Properties

• Compound Name: 8-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]octyl-triphenylphosphanium;methanesulfonate
• PubChem CID: 174955749
• Molecular Formula: C36H42NO6PS
• Molecular Weight: 647.77 g/mol
• Exact Mass: 647.25
• IUPAC Name: 8-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]octyl-triphenylphosphanium;methanesulfonate
• SMILES: CS(=O)(=O)[O-].O=C(C=Cc1ccc(O)c(O)c1)NCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H38NO3P.CH4O3S/c37-33-24-22-29(28-34(33)38)23-25-35(39)36-26-14-3-1-2-4-15-27-40(30-16-8-5-9-17-30,31-18-10-6-11-19-31)32-20-12-7-13-21-32;1-5(2,3)4/h5-13,16-25,28H,1-4,14-15,26-27H2,(H2-,36,37,38,39);1H3,(H,2,3,4)
• InChIKey: GXICTAFLKNSUQR-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 126.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.77
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]octyl-triphenylphosphanium;methanesulfonate?

The IUPAC name of 8-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]octyl-triphenylphosphanium;methanesulfonate (CID 174955749) is 8-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]octyl-triphenylphosphanium;methanesulfonate.

What is the SMILES notation for 8-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]octyl-triphenylphosphanium;methanesulfonate?

The canonical SMILES for 8-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]octyl-triphenylphosphanium;methanesulfonate is CS(=O)(=O)[O-].O=C(C=Cc1ccc(O)c(O)c1)NCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 8-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]octyl-triphenylphosphanium;methanesulfonate?

The InChIKey is GXICTAFLKNSUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38NO3P.CH4O3S/c37-33-24-22-29(28-34(33)38)23-25-35(39)36-26-14-3-1-2-4-15-27-40(30-16-8-5-9-17-30,31-18-10-6-11-19-31)32-20-12-7-13-21-32;1-5(2,3)4/h5-13,16-25,28H,1-4,14-15,26-27H2,(H2-,36,37,38,39);1H3,(H,2,3,4).

What are the key properties of 8-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]octyl-triphenylphosphanium;methanesulfonate?

8-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]octyl-triphenylphosphanium;methanesulfonate has a molecular weight of 647.77 g/mol, XLogP of 5.72, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]octyl-triphenylphosphanium;methanesulfonate is sourced from PubChem (CID 174955749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).