bis(1-[(4-ethenylphenyl)methyl]pyridin-1-ium);sulfate

C28H28N2O4S — CID 175854868

IUPACbis(1-[(4-ethenylphenyl)methyl]pyridin-1-ium);sulfate
SMILESC=Cc1ccc(C[n+]2ccccc2)cc1.C=Cc1ccc(C[n+]2ccccc2)cc1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C14H14N.H2O4S/c2*1-2-13-6-8-14(9-7-13)12-15-10-4-3-5-11-15;1-5(2,3)4/h2*2-11H,1,12H2;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyAQQBAEPTGMTGOB-UHFFFAOYSA-L
MW488.61 g/mol
LogP3.99
Rot. Bonds6

About bis(1-[(4-ethenylphenyl)methyl]pyridin-1-ium);sulfate

bis(1-[(4-ethenylphenyl)methyl]pyridin-1-ium);sulfate (PubChem CID 175854868) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is bis(1-[(4-ethenylphenyl)methyl]pyridin-1-ium);sulfate.

Molecular Properties

Compound Namebis(1-[(4-ethenylphenyl)methyl]pyridin-1-ium);sulfate
PubChem CID175854868
Molecular FormulaC28H28N2O4S
Molecular Weight488.61 g/mol
Exact Mass488.18
IUPAC Namebis(1-[(4-ethenylphenyl)methyl]pyridin-1-ium);sulfate
SMILESC=Cc1ccc(C[n+]2ccccc2)cc1.C=Cc1ccc(C[n+]2ccccc2)cc1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C14H14N.H2O4S/c2*1-2-13-6-8-14(9-7-13)12-15-10-4-3-5-11-15;1-5(2,3)4/h2*2-11H,1,12H2;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyAQQBAEPTGMTGOB-UHFFFAOYSA-L
XLogP3.99
TPSA88.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide
CID 3036637
CID 175946212
CID 175946212
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-4-[1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 89253840
1-[(4-ethenylphenyl)methyl]-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 20603777
2-[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]acetic acid acetate
CID 175820447
1-benzylsulfonyl-4-ethenylbenzene
CID 23089554
lithium 3-(4-ethenylphenyl)propane-1-sulfonate
CID 58983822
1-benzylpyridin-1-ium;ethane
CID 90840399
4-[(E)-2-[4-[(4-ethenylphenyl)methoxy]phenyl]ethenyl]-1-[(4-ethenylphenyl)methyl]pyridin-1-ium
CID 20764928
(4-ethenylphenyl)methyl-trimethylazanium;methanesulfonate
CID 71406708
zinc bis(4-ethenylbenzenesulfonate)
CID 22931380
1-ethenyl-4-(ethylsulfonylmethyl)benzene
CID 18998004

Frequently Asked Questions

What is the IUPAC name of bis(1-[(4-ethenylphenyl)methyl]pyridin-1-ium);sulfate?
The IUPAC name of bis(1-[(4-ethenylphenyl)methyl]pyridin-1-ium);sulfate (CID 175854868) is bis(1-[(4-ethenylphenyl)methyl]pyridin-1-ium);sulfate.
What is the SMILES notation for bis(1-[(4-ethenylphenyl)methyl]pyridin-1-ium);sulfate?
The canonical SMILES for bis(1-[(4-ethenylphenyl)methyl]pyridin-1-ium);sulfate is C=Cc1ccc(C[n+]2ccccc2)cc1.C=Cc1ccc(C[n+]2ccccc2)cc1.O=S(=O)([O-])[O-].
What is the InChIKey of bis(1-[(4-ethenylphenyl)methyl]pyridin-1-ium);sulfate?
The InChIKey is AQQBAEPTGMTGOB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H14N.H2O4S/c2*1-2-13-6-8-14(9-7-13)12-15-10-4-3-5-11-15;1-5(2,3)4/h2*2-11H,1,12H2;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(1-[(4-ethenylphenyl)methyl]pyridin-1-ium);sulfate?
bis(1-[(4-ethenylphenyl)methyl]pyridin-1-ium);sulfate has a molecular weight of 488.61 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[(4-ethenylphenyl)methyl]pyridin-1-ium);sulfate is sourced from PubChem (CID 175854868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).