methanesulfonate;triphenyl-[10-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]decyl]phosphanium

C41H52NO7PS — CID 139388728

IUPACmethanesulfonate;triphenyl-[10-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]decyl]phosphanium
SMILESCOc1cc(C=CC(=O)NCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc(OC)c1OC.CS(=O)(=O)[O-]
InChIInChI=1S/C40H48NO4P.CH4O3S/c1-43-37-31-33(32-38(44-2)40(37)45-3)27-28-39(42)41-29-19-8-6-4-5-7-9-20-30-46(34-21-13-10-14-22-34,35-23-15-11-16-24-35)36-25-17-12-18-26-36;1-5(2,3)4/h10-18,21-28,31-32H,4-9,19-20,29-30H2,1-3H3;1H3,(H,2,3,4)
InChIKeyMDALOMZYBIQPHW-UHFFFAOYSA-N
MW733.91 g/mol
LogP7.12
Rot. Bonds19

About methanesulfonate;triphenyl-[10-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]decyl]phosphanium

methanesulfonate;triphenyl-[10-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]decyl]phosphanium (PubChem CID 139388728) has the molecular formula C41H52NO7PS and a molecular weight of 733.91 g/mol. Its IUPAC name is methanesulfonate;triphenyl-[10-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]decyl]phosphanium.

Molecular Properties

Compound Namemethanesulfonate;triphenyl-[10-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]decyl]phosphanium
PubChem CID139388728
Molecular FormulaC41H52NO7PS
Molecular Weight733.91 g/mol
Exact Mass733.32
IUPAC Namemethanesulfonate;triphenyl-[10-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]decyl]phosphanium
SMILESCOc1cc(C=CC(=O)NCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc(OC)c1OC.CS(=O)(=O)[O-]
InChIInChI=1S/C40H48NO4P.CH4O3S/c1-43-37-31-33(32-38(44-2)40(37)45-3)27-28-39(42)41-29-19-8-6-4-5-7-9-20-30-46(34-21-13-10-14-22-34,35-23-15-11-16-24-35)36-25-17-12-18-26-36;1-5(2,3)4/h10-18,21-28,31-32H,4-9,19-20,29-30H2,1-3H3;1H3,(H,2,3,4)
InChIKeyMDALOMZYBIQPHW-UHFFFAOYSA-N
XLogP7.12
TPSA113.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.91
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

methanesulfonate;triphenyl-[8-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]octyl]phosphanium
CID 139388717
8-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]octyl-triphenylphosphanium;methanesulfonate
CID 174955749
N-decyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75211078
(E)-N-[2-(N-methylanilino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 24560393
methyl 2,5-bis[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pentanoate
CID 15957875
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-hexylprop-2-enamide
CID 19201355
N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75355316
(E)-N-but-3-ynyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90537887
6-[4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]hexyl-triphenylphosphanium
CID 171151855
(E)-N-(2-methylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7762009
(E)-N-benzhydryl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1186267
N-[2-(2-methylindol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3655068

Frequently Asked Questions

What is the IUPAC name of methanesulfonate;triphenyl-[10-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]decyl]phosphanium?
The IUPAC name of methanesulfonate;triphenyl-[10-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]decyl]phosphanium (CID 139388728) is methanesulfonate;triphenyl-[10-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]decyl]phosphanium.
What is the SMILES notation for methanesulfonate;triphenyl-[10-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]decyl]phosphanium?
The canonical SMILES for methanesulfonate;triphenyl-[10-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]decyl]phosphanium is COc1cc(C=CC(=O)NCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc(OC)c1OC.CS(=O)(=O)[O-].
What is the InChIKey of methanesulfonate;triphenyl-[10-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]decyl]phosphanium?
The InChIKey is MDALOMZYBIQPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48NO4P.CH4O3S/c1-43-37-31-33(32-38(44-2)40(37)45-3)27-28-39(42)41-29-19-8-6-4-5-7-9-20-30-46(34-21-13-10-14-22-34,35-23-15-11-16-24-35)36-25-17-12-18-26-36;1-5(2,3)4/h10-18,21-28,31-32H,4-9,19-20,29-30H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonate;triphenyl-[10-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]decyl]phosphanium?
methanesulfonate;triphenyl-[10-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]decyl]phosphanium has a molecular weight of 733.91 g/mol, XLogP of 7.12, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;triphenyl-[10-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]decyl]phosphanium is sourced from PubChem (CID 139388728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).