methanesulfonate;triphenyl-[8-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]octyl]phosphanium

C39H48NO7PS — CID 139388717

About methanesulfonate;triphenyl-[8-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]octyl]phosphanium

methanesulfonate;triphenyl-[8-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]octyl]phosphanium (PubChem CID 139388717) has the molecular formula C39H48NO7PS and a molecular weight of 705.85 g/mol. Its IUPAC name is methanesulfonate;triphenyl-[8-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]octyl]phosphanium.

Molecular Properties

• Compound Name: methanesulfonate;triphenyl-[8-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]octyl]phosphanium
• PubChem CID: 139388717
• Molecular Formula: C39H48NO7PS
• Molecular Weight: 705.85 g/mol
• Exact Mass: 705.29
• IUPAC Name: methanesulfonate;triphenyl-[8-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]octyl]phosphanium
• SMILES: COc1cc(C=CC(=O)NCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc(OC)c1OC.CS(=O)(=O)[O-]
• InChI: InChI=1S/C38H44NO4P.CH4O3S/c1-41-35-29-31(30-36(42-2)38(35)43-3)25-26-37(40)39-27-17-6-4-5-7-18-28-44(32-19-11-8-12-20-32,33-21-13-9-14-22-33)34-23-15-10-16-24-34;1-5(2,3)4/h8-16,19-26,29-30H,4-7,17-18,27-28H2,1-3H3;1H3,(H,2,3,4)
• InChIKey: BRGJRVPGJNDEMM-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 113.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.85
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanesulfonate;triphenyl-[8-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]octyl]phosphanium?

The IUPAC name of methanesulfonate;triphenyl-[8-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]octyl]phosphanium (CID 139388717) is methanesulfonate;triphenyl-[8-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]octyl]phosphanium.

What is the SMILES notation for methanesulfonate;triphenyl-[8-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]octyl]phosphanium?

The canonical SMILES for methanesulfonate;triphenyl-[8-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]octyl]phosphanium is COc1cc(C=CC(=O)NCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc(OC)c1OC.CS(=O)(=O)[O-].

What is the InChIKey of methanesulfonate;triphenyl-[8-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]octyl]phosphanium?

The InChIKey is BRGJRVPGJNDEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44NO4P.CH4O3S/c1-41-35-29-31(30-36(42-2)38(35)43-3)25-26-37(40)39-27-17-6-4-5-7-18-28-44(32-19-11-8-12-20-32,33-21-13-9-14-22-33)34-23-15-10-16-24-34;1-5(2,3)4/h8-16,19-26,29-30H,4-7,17-18,27-28H2,1-3H3;1H3,(H,2,3,4).

What are the key properties of methanesulfonate;triphenyl-[8-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]octyl]phosphanium?

methanesulfonate;triphenyl-[8-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]octyl]phosphanium has a molecular weight of 705.85 g/mol, XLogP of 6.34, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methanesulfonate;triphenyl-[8-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]octyl]phosphanium is sourced from PubChem (CID 139388717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).