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

C19H29NO6S — CID 145358669

IUPAC[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl hydrogen sulfite
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OCOS(=O)O
InChIInChI=1S/C19H29NO6S/c1-15(2)8-6-4-5-7-9-19(21)20-13-16-10-11-17(18(12-16)24-3)25-14-26-27(22)23/h6,8,10-12,15H,4-5,7,9,13-14H2,1-3H3,(H,20,21)(H,22,23)/b8-6+
InChIKeyGPNOXQYOZVLHNE-SOFGYWHQSA-N
MW399.51 g/mol
LogP3.57
Rot. Bonds13

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

[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl hydrogen sulfite (PubChem CID 145358669) has the molecular formula C19H29NO6S and a molecular weight of 399.51 g/mol. Its IUPAC name is [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl hydrogen sulfite.

Molecular Properties

Compound Name[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl hydrogen sulfite
PubChem CID145358669
Molecular FormulaC19H29NO6S
Molecular Weight399.51 g/mol
Exact Mass399.17
IUPAC Name[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl hydrogen sulfite
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OCOS(=O)O
InChIInChI=1S/C19H29NO6S/c1-15(2)8-6-4-5-7-9-19(21)20-13-16-10-11-17(18(12-16)24-3)25-14-26-27(22)23/h6,8,10-12,15H,4-5,7,9,13-14H2,1-3H3,(H,20,21)(H,22,23)/b8-6+
InChIKeyGPNOXQYOZVLHNE-SOFGYWHQSA-N
XLogP3.57
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

[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-[(8-methylnonanoylamino)methyl]phenoxy]methyl hydrogen sulfite
CID 145358690
(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]benzoic acid
CID 141159434
(E)-N-[[4-[(4-hydroxysulfanyloxyphenyl)methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide
CID 145358648
1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]ethyl dihydrogen phosphate
CID 130380983
[4-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl]phenyl] hydrogen sulfate
CID 130381022
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethyl 2-hydroxypropanoate
CID 130381225
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate
CID 130380968
[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate
CID 141228828
(2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid
CID 130380980

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl hydrogen sulfite?
The IUPAC name of [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl hydrogen sulfite (CID 145358669) is [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl hydrogen sulfite.
What is the SMILES notation for [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl hydrogen sulfite?
The canonical SMILES for [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl hydrogen sulfite is COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OCOS(=O)O.
What is the InChIKey of [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl hydrogen sulfite?
The InChIKey is GPNOXQYOZVLHNE-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H29NO6S/c1-15(2)8-6-4-5-7-9-19(21)20-13-16-10-11-17(18(12-16)24-3)25-14-26-27(22)23/h6,8,10-12,15H,4-5,7,9,13-14H2,1-3H3,(H,20,21)(H,22,23)/b8-6+.
What are the key properties of [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl hydrogen sulfite?
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl hydrogen sulfite has a molecular weight of 399.51 g/mol, XLogP of 3.57, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl hydrogen sulfite is sourced from PubChem (CID 145358669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).