methanesulfonate;triphenyl-[10-[3-(3,4,5-trihydroxyphenyl)propanoylamino]decyl]phosphanium

C38H48NO7PS — CID 155520392

IUPACmethanesulfonate;triphenyl-[10-[3-(3,4,5-trihydroxyphenyl)propanoylamino]decyl]phosphanium
SMILESCS(=O)(=O)[O-].O=C(CCc1cc(O)c(O)c(O)c1)NCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H44NO4P.CH4O3S/c39-34-28-30(29-35(40)37(34)42)24-25-36(41)38-26-16-5-3-1-2-4-6-17-27-43(31-18-10-7-11-19-31,32-20-12-8-13-21-32)33-22-14-9-15-23-33;1-5(2,3)4/h7-15,18-23,28-29H,1-6,16-17,24-27H2,(H3-,38,39,40,41,42);1H3,(H,2,3,4)
InChIKeyASLSXCZSFITFLV-UHFFFAOYSA-N
MW693.84 g/mol
LogP6.13
Rot. Bonds17

About methanesulfonate;triphenyl-[10-[3-(3,4,5-trihydroxyphenyl)propanoylamino]decyl]phosphanium

methanesulfonate;triphenyl-[10-[3-(3,4,5-trihydroxyphenyl)propanoylamino]decyl]phosphanium (PubChem CID 155520392) has the molecular formula C38H48NO7PS and a molecular weight of 693.84 g/mol. Its IUPAC name is methanesulfonate;triphenyl-[10-[3-(3,4,5-trihydroxyphenyl)propanoylamino]decyl]phosphanium.

Molecular Properties

Compound Namemethanesulfonate;triphenyl-[10-[3-(3,4,5-trihydroxyphenyl)propanoylamino]decyl]phosphanium
PubChem CID155520392
Molecular FormulaC38H48NO7PS
Molecular Weight693.84 g/mol
Exact Mass693.29
IUPAC Namemethanesulfonate;triphenyl-[10-[3-(3,4,5-trihydroxyphenyl)propanoylamino]decyl]phosphanium
SMILESCS(=O)(=O)[O-].O=C(CCc1cc(O)c(O)c(O)c1)NCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H44NO4P.CH4O3S/c39-34-28-30(29-35(40)37(34)42)24-25-36(41)38-26-16-5-3-1-2-4-6-17-27-43(31-18-10-7-11-19-31,32-20-12-8-13-21-32)33-22-14-9-15-23-33;1-5(2,3)4/h7-15,18-23,28-29H,1-6,16-17,24-27H2,(H3-,38,39,40,41,42);1H3,(H,2,3,4)
InChIKeyASLSXCZSFITFLV-UHFFFAOYSA-N
XLogP6.13
TPSA146.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.84
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonate;triphenyl-[10-[3-(3,4,5-trihydroxyphenyl)propanoylamino]decyl]phosphanium?
The IUPAC name of methanesulfonate;triphenyl-[10-[3-(3,4,5-trihydroxyphenyl)propanoylamino]decyl]phosphanium (CID 155520392) is methanesulfonate;triphenyl-[10-[3-(3,4,5-trihydroxyphenyl)propanoylamino]decyl]phosphanium.
What is the SMILES notation for methanesulfonate;triphenyl-[10-[3-(3,4,5-trihydroxyphenyl)propanoylamino]decyl]phosphanium?
The canonical SMILES for methanesulfonate;triphenyl-[10-[3-(3,4,5-trihydroxyphenyl)propanoylamino]decyl]phosphanium is CS(=O)(=O)[O-].O=C(CCc1cc(O)c(O)c(O)c1)NCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methanesulfonate;triphenyl-[10-[3-(3,4,5-trihydroxyphenyl)propanoylamino]decyl]phosphanium?
The InChIKey is ASLSXCZSFITFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44NO4P.CH4O3S/c39-34-28-30(29-35(40)37(34)42)24-25-36(41)38-26-16-5-3-1-2-4-6-17-27-43(31-18-10-7-11-19-31,32-20-12-8-13-21-32)33-22-14-9-15-23-33;1-5(2,3)4/h7-15,18-23,28-29H,1-6,16-17,24-27H2,(H3-,38,39,40,41,42);1H3,(H,2,3,4).
What are the key properties of methanesulfonate;triphenyl-[10-[3-(3,4,5-trihydroxyphenyl)propanoylamino]decyl]phosphanium?
methanesulfonate;triphenyl-[10-[3-(3,4,5-trihydroxyphenyl)propanoylamino]decyl]phosphanium has a molecular weight of 693.84 g/mol, XLogP of 6.13, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;triphenyl-[10-[3-(3,4,5-trihydroxyphenyl)propanoylamino]decyl]phosphanium is sourced from PubChem (CID 155520392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).