bis((4-formylphenyl)-trimethylazanium);sulfate

C20H28N2O6S — CID 159135316

IUPACbis((4-formylphenyl)-trimethylazanium);sulfate
SMILESC[N+](C)(C)c1ccc(C=O)cc1.C[N+](C)(C)c1ccc(C=O)cc1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C10H14NO.H2O4S/c2*1-11(2,3)10-6-4-9(8-12)5-7-10;1-5(2,3)4/h2*4-8H,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyKHKLCHBPPUZFTP-UHFFFAOYSA-L
MW424.52 g/mol
LogP2.05
Rot. Bonds4

About bis((4-formylphenyl)-trimethylazanium);sulfate

bis((4-formylphenyl)-trimethylazanium);sulfate (PubChem CID 159135316) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is bis((4-formylphenyl)-trimethylazanium);sulfate.

Molecular Properties

Compound Namebis((4-formylphenyl)-trimethylazanium);sulfate
PubChem CID159135316
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Namebis((4-formylphenyl)-trimethylazanium);sulfate
SMILESC[N+](C)(C)c1ccc(C=O)cc1.C[N+](C)(C)c1ccc(C=O)cc1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C10H14NO.H2O4S/c2*1-11(2,3)10-6-4-9(8-12)5-7-10;1-5(2,3)4/h2*4-8H,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyKHKLCHBPPUZFTP-UHFFFAOYSA-L
XLogP2.05
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze bis((4-formylphenyl)-trimethylazanium);sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate
CID 175528027
fluorine-18(1-);4-(18F)fluoro(18F)benzaldehyde;4-(18F)fluoro(18F)benzonitrile oxide;(4-formylphenyl)-trimethylazanium;trifluoromethanesulfonate
CID 159806090
4-formyl-N-methylbenzenesulfonamide
CID 14327177
4-formylbenzenesulfonic acid;hydrochloride
CID 174959940
benzene;terephthalaldehyde
CID 163498156
sodium 1-(4-formylphenoxy)ethanesulfonate
CID 88597651
N-[(1R)-1-(4-formylphenyl)ethyl]methanesulfonamide
CID 86691231
carbon monoxide;chromium;terephthalaldehyde
CID 11108406
4-formyl-N,N-dipropylbenzenesulfonamide
CID 138962999
sodium;hydride;4-methylbenzaldehyde
CID 173013137
1-(dimethylsulfamoylamino)-4-formylbenzene
CID 58614334
(4-formylphenoxy)methyl-trimethylazanium
CID 102084836

Frequently Asked Questions

What is the IUPAC name of bis((4-formylphenyl)-trimethylazanium);sulfate?
The IUPAC name of bis((4-formylphenyl)-trimethylazanium);sulfate (CID 159135316) is bis((4-formylphenyl)-trimethylazanium);sulfate.
What is the SMILES notation for bis((4-formylphenyl)-trimethylazanium);sulfate?
The canonical SMILES for bis((4-formylphenyl)-trimethylazanium);sulfate is C[N+](C)(C)c1ccc(C=O)cc1.C[N+](C)(C)c1ccc(C=O)cc1.O=S(=O)([O-])[O-].
What is the InChIKey of bis((4-formylphenyl)-trimethylazanium);sulfate?
The InChIKey is KHKLCHBPPUZFTP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H14NO.H2O4S/c2*1-11(2,3)10-6-4-9(8-12)5-7-10;1-5(2,3)4/h2*4-8H,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis((4-formylphenyl)-trimethylazanium);sulfate?
bis((4-formylphenyl)-trimethylazanium);sulfate has a molecular weight of 424.52 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-formylphenyl)-trimethylazanium);sulfate is sourced from PubChem (CID 159135316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).