dimethyl-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienylidene]azanium perchlorate

C14H18ClNO4S — CID 134925218

IUPACdimethyl-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienylidene]azanium perchlorate
SMILESCSc1ccc(/C=C/C=C/C=[N+](C)C)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C14H18NS.ClHO4/c1-15(2)12-6-4-5-7-13-8-10-14(16-3)11-9-13;2-1(3,4)5/h4-12H,1-3H3;(H,2,3,4,5)/q+1;/p-1/b6-4+,7-5+;
InChIKeyDQVPPEURGPWADX-GWDFKRKCSA-M
MW331.82 g/mol
LogP-1.44
Rot. Bonds4

About dimethyl-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienylidene]azanium perchlorate

dimethyl-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienylidene]azanium perchlorate (PubChem CID 134925218) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is dimethyl-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienylidene]azanium perchlorate.

Molecular Properties

Compound Namedimethyl-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienylidene]azanium perchlorate
PubChem CID134925218
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Namedimethyl-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienylidene]azanium perchlorate
SMILESCSc1ccc(/C=C/C=C/C=[N+](C)C)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C14H18NS.ClHO4/c1-15(2)12-6-4-5-7-13-8-10-14(16-3)11-9-13;2-1(3,4)5/h4-12H,1-3H3;(H,2,3,4,5)/q+1;/p-1/b6-4+,7-5+;
InChIKeyDQVPPEURGPWADX-GWDFKRKCSA-M
XLogP-1.44
TPSA95.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 5-1.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienylidene]azanium perchlorate?
The IUPAC name of dimethyl-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienylidene]azanium perchlorate (CID 134925218) is dimethyl-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienylidene]azanium perchlorate.
What is the SMILES notation for dimethyl-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienylidene]azanium perchlorate?
The canonical SMILES for dimethyl-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienylidene]azanium perchlorate is CSc1ccc(/C=C/C=C/C=[N+](C)C)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of dimethyl-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienylidene]azanium perchlorate?
The InChIKey is DQVPPEURGPWADX-GWDFKRKCSA-M. The full InChI is InChI=1S/C14H18NS.ClHO4/c1-15(2)12-6-4-5-7-13-8-10-14(16-3)11-9-13;2-1(3,4)5/h4-12H,1-3H3;(H,2,3,4,5)/q+1;/p-1/b6-4+,7-5+;.
What are the key properties of dimethyl-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienylidene]azanium perchlorate?
dimethyl-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienylidene]azanium perchlorate has a molecular weight of 331.82 g/mol, XLogP of -1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienylidene]azanium perchlorate is sourced from PubChem (CID 134925218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).