4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde;[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate

C30H27N3O2+2 — CID 142891553

IUPAC4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde;[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate
SMILESC[n+]1ccc(/C=C/c2ccc(C=O)cc2)cc1.C[n+]1ccc(/C=C/c2ccc(OC#N)cc2)cc1
InChIInChI=1S/C15H13N2O.C15H14NO/c1-17-10-8-14(9-11-17)3-2-13-4-6-15(7-5-13)18-12-16;1-16-10-8-14(9-11-16)3-2-13-4-6-15(12-17)7-5-13/h2-11H,1H3;2-12H,1H3/q2*+1/b2*3-2+
InChIKeyISJHFCYVAIXRFP-XQHVRGAUSA-N
MW461.57 g/mol
LogP5.04
Rot. Bonds6

About 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde;[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate

4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde;[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate (PubChem CID 142891553) has the molecular formula C30H27N3O2+2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde;[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate.

Molecular Properties

Compound Name4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde;[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate
PubChem CID142891553
Molecular FormulaC30H27N3O2+2
Molecular Weight461.57 g/mol
Exact Mass461.21
IUPAC Name4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde;[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate
SMILESC[n+]1ccc(/C=C/c2ccc(C=O)cc2)cc1.C[n+]1ccc(/C=C/c2ccc(OC#N)cc2)cc1
InChIInChI=1S/C15H13N2O.C15H14NO/c1-17-10-8-14(9-11-17)3-2-13-4-6-15(7-5-13)18-12-16;1-16-10-8-14(9-11-16)3-2-13-4-6-15(12-17)7-5-13/h2-11H,1H3;2-12H,1H3/q2*+1/b2*3-2+
InChIKeyISJHFCYVAIXRFP-XQHVRGAUSA-N
XLogP5.04
TPSA57.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate
CID 142891554
[4-[10-(4-cyanatophenyl)-3,6,7-tris(4-formylphenyl)-1,4,5,8,9-pentakis(1-methylpyridin-1-ium-4-yl)decan-2-yl]phenyl] cyanate
CID 142891552
4-[2-(4-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide
CID 126960038
pentakis(4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde);4-[5,6,9,10-tetrakis(4-formylphenyl)-3,4,7,8,11-pentakis(1-methylpyridin-1-ium-4-yl)dodecan-2-yl]benzaldehyde
CID 160594563
(E)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile
CID 129087313
methyl 4-cyanatobenzoate
CID 54315897
[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino] cyanate
CID 91872166
[4-[(E)-2-(3-chloro-4,5-dimethylphenyl)ethenyl]phenyl] cyanate
CID 138653057
4-[2-(1-propan-2-ylpyridin-1-ium-4-yl)ethenyl]benzaldehyde
CID 54040172
4-[(E)-2-[3-[(E)-2-[3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-5-[(E)-2-(4-formylphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 102018921
2-methyl-3-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]butanenitrile
CID 89347498
[4-[(E)-3-(4-isocyanatophenyl)prop-2-enoyl]phenyl] cyanate
CID 20606276

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde;[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate?
The IUPAC name of 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde;[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate (CID 142891553) is 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde;[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate.
What is the SMILES notation for 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde;[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate?
The canonical SMILES for 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde;[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate is C[n+]1ccc(/C=C/c2ccc(C=O)cc2)cc1.C[n+]1ccc(/C=C/c2ccc(OC#N)cc2)cc1.
What is the InChIKey of 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde;[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate?
The InChIKey is ISJHFCYVAIXRFP-XQHVRGAUSA-N. The full InChI is InChI=1S/C15H13N2O.C15H14NO/c1-17-10-8-14(9-11-17)3-2-13-4-6-15(7-5-13)18-12-16;1-16-10-8-14(9-11-16)3-2-13-4-6-15(12-17)7-5-13/h2-11H,1H3;2-12H,1H3/q2*+1/b2*3-2+.
What are the key properties of 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde;[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate?
4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde;[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate has a molecular weight of 461.57 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde;[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate is sourced from PubChem (CID 142891553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).