[4-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl]phenyl] hydrogen sulfate

C25H33NO7S — CID 130381022

IUPAC[4-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl]phenyl] hydrogen sulfate
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OCc1ccc(OS(=O)(=O)O)cc1
InChIInChI=1S/C25H33NO7S/c1-19(2)8-6-4-5-7-9-25(27)26-17-21-12-15-23(24(16-21)31-3)32-18-20-10-13-22(14-11-20)33-34(28,29)30/h6,8,10-16,19H,4-5,7,9,17-18H2,1-3H3,(H,26,27)(H,28,29,30)/b8-6+
InChIKeyQYRKNHVLXZZPEH-SOFGYWHQSA-N
MW491.61 g/mol
LogP4.84
Rot. Bonds14

About [4-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl]phenyl] hydrogen sulfate

[4-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl]phenyl] hydrogen sulfate (PubChem CID 130381022) has the molecular formula C25H33NO7S and a molecular weight of 491.61 g/mol. Its IUPAC name is [4-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl]phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[4-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl]phenyl] hydrogen sulfate
PubChem CID130381022
Molecular FormulaC25H33NO7S
Molecular Weight491.61 g/mol
Exact Mass491.20
IUPAC Name[4-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl]phenyl] hydrogen sulfate
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OCc1ccc(OS(=O)(=O)O)cc1
InChIInChI=1S/C25H33NO7S/c1-19(2)8-6-4-5-7-9-25(27)26-17-21-12-15-23(24(16-21)31-3)32-18-20-10-13-22(14-11-20)33-34(28,29)30/h6,8,10-16,19H,4-5,7,9,17-18H2,1-3H3,(H,26,27)(H,28,29,30)/b8-6+
InChIKeyQYRKNHVLXZZPEH-SOFGYWHQSA-N
XLogP4.84
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl]phenyl] hydrogen sulfate with MolForge

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Related Compounds

(E)-N-[[4-[(4-hydroxysulfanyloxyphenyl)methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide
CID 145358648
(E)-N-[[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-8-methylnon-6-enamide
CID 121355253
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358657
[2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358660
2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid
CID 141159434
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl hydrogen sulfite
CID 145358669
1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]ethyl dihydrogen phosphate
CID 130380983
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate
CID 130380968
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethyl 2-hydroxypropanoate
CID 130381225
(2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid
CID 130380980
[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate
CID 141228828
4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
CID 174887976

Frequently Asked Questions

What is the IUPAC name of [4-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl]phenyl] hydrogen sulfate?
The IUPAC name of [4-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl]phenyl] hydrogen sulfate (CID 130381022) is [4-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl]phenyl] hydrogen sulfate.
What is the SMILES notation for [4-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl]phenyl] hydrogen sulfate?
The canonical SMILES for [4-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl]phenyl] hydrogen sulfate is COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OCc1ccc(OS(=O)(=O)O)cc1.
What is the InChIKey of [4-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl]phenyl] hydrogen sulfate?
The InChIKey is QYRKNHVLXZZPEH-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H33NO7S/c1-19(2)8-6-4-5-7-9-25(27)26-17-21-12-15-23(24(16-21)31-3)32-18-20-10-13-22(14-11-20)33-34(28,29)30/h6,8,10-16,19H,4-5,7,9,17-18H2,1-3H3,(H,26,27)(H,28,29,30)/b8-6+.
What are the key properties of [4-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl]phenyl] hydrogen sulfate?
[4-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl]phenyl] hydrogen sulfate has a molecular weight of 491.61 g/mol, XLogP of 4.84, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl]phenyl] hydrogen sulfate is sourced from PubChem (CID 130381022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).