sodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate

C22H26NNaO6S — CID 175528027

IUPACsodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate
SMILESC[N+](C)(C)c1ccc(/C=C/C=O)cc1.Cc1ccc(/C=C/C=O)cc1.O=S(=O)([O-])[O-].[Na+]
InChIInChI=1S/C12H16NO.C10H10O.Na.H2O4S/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14;1-9-4-6-10(7-5-9)3-2-8-11;;1-5(2,3)4/h4-10H,1-3H3;2-8H,1H3;;(H2,1,2,3,4)/q+1;;+1;/p-2/b5-4+;3-2+;;
InChIKeyKPFZIGJYBQYEKF-HQXXGBCWSA-L
MW455.51 g/mol
LogP-0.03
Rot. Bonds5

About sodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate

sodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate (PubChem CID 175528027) has the molecular formula C22H26NNaO6S and a molecular weight of 455.51 g/mol. Its IUPAC name is sodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate.

Molecular Properties

Compound Namesodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate
PubChem CID175528027
Molecular FormulaC22H26NNaO6S
Molecular Weight455.51 g/mol
Exact Mass455.14
IUPAC Namesodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate
SMILESC[N+](C)(C)c1ccc(/C=C/C=O)cc1.Cc1ccc(/C=C/C=O)cc1.O=S(=O)([O-])[O-].[Na+]
InChIInChI=1S/C12H16NO.C10H10O.Na.H2O4S/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14;1-9-4-6-10(7-5-9)3-2-8-11;;1-5(2,3)4/h4-10H,1-3H3;2-8H,1H3;;(H2,1,2,3,4)/q+1;;+1;/p-2/b5-4+;3-2+;;
InChIKeyKPFZIGJYBQYEKF-HQXXGBCWSA-L
XLogP-0.03
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis((4-formylphenyl)-trimethylazanium);sulfate
CID 159135316
(E)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enal
CID 58898607
(E)-3-[4-[(1E,3E,5E)-6-[4-[(E)-3-oxoprop-1-enyl]phenyl]hexa-1,3,5-trienyl]phenyl]prop-2-enal
CID 10427370
1-(18F)fluoro-4-methylbenzene;methane;trifluoromethanesulfonate;trimethyl-(4-methylphenyl)azanium
CID 157104592
(E)-3-(3,5-dimethylphenyl)prop-2-enal
CID 21498051
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 90770914
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 91206086
(E)-3-(4-phosphanylphenyl)prop-2-enal
CID 90084766
3-(4-phosphanylphenyl)prop-2-enal
CID 142052620
(Z)-3-(4-hydroxyphenyl)prop-2-enal
CID 57400876
sodium;hydride;4-methylbenzaldehyde
CID 173013137
disodium;toluene;sulfate
CID 18504497

Frequently Asked Questions

What is the IUPAC name of sodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate?
The IUPAC name of sodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate (CID 175528027) is sodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate.
What is the SMILES notation for sodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate?
The canonical SMILES for sodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate is C[N+](C)(C)c1ccc(/C=C/C=O)cc1.Cc1ccc(/C=C/C=O)cc1.O=S(=O)([O-])[O-].[Na+].
What is the InChIKey of sodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate?
The InChIKey is KPFZIGJYBQYEKF-HQXXGBCWSA-L. The full InChI is InChI=1S/C12H16NO.C10H10O.Na.H2O4S/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14;1-9-4-6-10(7-5-9)3-2-8-11;;1-5(2,3)4/h4-10H,1-3H3;2-8H,1H3;;(H2,1,2,3,4)/q+1;;+1;/p-2/b5-4+;3-2+;;.
What are the key properties of sodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate?
sodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate has a molecular weight of 455.51 g/mol, XLogP of -0.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate is sourced from PubChem (CID 175528027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).