[4-[(E)-3-amino-4-(3,5-dicyanophenoxy)-5-iminohept-3-enoxy]phenyl]-methoxy-methylsulfanium

C23H25N4O3S+ — CID 142879965

IUPAC[4-[(E)-3-amino-4-(3,5-dicyanophenoxy)-5-iminohept-3-enoxy]phenyl]-methoxy-methylsulfanium
SMILES[H]/N=C(CC)/C(Oc1cc(C#N)cc(C#N)c1)=C(\N)CCOc1ccc([S+](C)OC)cc1
InChIInChI=1S/C23H25N4O3S/c1-4-21(26)23(30-19-12-16(14-24)11-17(13-19)15-25)22(27)9-10-29-18-5-7-20(8-6-18)31(3)28-2/h5-8,11-13,26H,4,9-10,27H2,1-3H3/q+1/b23-22+,26-21+
InChIKeyWTOQZQQTCDUHLJ-CNYCFYRKSA-N
MW437.55 g/mol
LogP4.05
Rot. Bonds10

About [4-[(E)-3-amino-4-(3,5-dicyanophenoxy)-5-iminohept-3-enoxy]phenyl]-methoxy-methylsulfanium

[4-[(E)-3-amino-4-(3,5-dicyanophenoxy)-5-iminohept-3-enoxy]phenyl]-methoxy-methylsulfanium (PubChem CID 142879965) has the molecular formula C23H25N4O3S+ and a molecular weight of 437.55 g/mol. Its IUPAC name is [4-[(E)-3-amino-4-(3,5-dicyanophenoxy)-5-iminohept-3-enoxy]phenyl]-methoxy-methylsulfanium.

Molecular Properties

Compound Name[4-[(E)-3-amino-4-(3,5-dicyanophenoxy)-5-iminohept-3-enoxy]phenyl]-methoxy-methylsulfanium
PubChem CID142879965
Molecular FormulaC23H25N4O3S+
Molecular Weight437.55 g/mol
Exact Mass437.16
IUPAC Name[4-[(E)-3-amino-4-(3,5-dicyanophenoxy)-5-iminohept-3-enoxy]phenyl]-methoxy-methylsulfanium
SMILES[H]/N=C(CC)/C(Oc1cc(C#N)cc(C#N)c1)=C(\N)CCOc1ccc([S+](C)OC)cc1
InChIInChI=1S/C23H25N4O3S/c1-4-21(26)23(30-19-12-16(14-24)11-17(13-19)15-25)22(27)9-10-29-18-5-7-20(8-6-18)31(3)28-2/h5-8,11-13,26H,4,9-10,27H2,1-3H3/q+1/b23-22+,26-21+
InChIKeyWTOQZQQTCDUHLJ-CNYCFYRKSA-N
XLogP4.05
TPSA125.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [4-[(E)-3-amino-4-(3,5-dicyanophenoxy)-5-iminohept-3-enoxy]phenyl]-methoxy-methylsulfanium with MolForge

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Related Compounds

ethyl 3-(3-cyano-5-methoxyphenoxy)propanoate
CID 103566190
3-butoxy-5-methylbenzonitrile
CID 89108938
3-(3-cyano-5-methoxyphenoxy)propanoic acid
CID 103566186
3-methoxy-5-(3-methylbut-3-enoxy)benzonitrile
CID 103566906
5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile
CID 142872958
3-(2-cyanoethoxy)-5-methoxybenzonitrile
CID 103566780
3-(3-cyano-5-methoxyphenoxy)-N,N-dimethylpropanamide
CID 103567047
3-[2-(4-aminophenyl)ethoxy]-5-methoxybenzonitrile
CID 103566552
4-(4-ethoxyphenoxy)butanimidamide
CID 24707603
3-butoxy-5-methoxybenzenecarboximidamide
CID 103567679
2-(3-cyano-5-methoxyphenoxy)ethanesulfonamide
CID 103568365
ethyl 3-[2-(4-cyanophenoxy)ethyl-methylamino]propanoate
CID 62012609

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-amino-4-(3,5-dicyanophenoxy)-5-iminohept-3-enoxy]phenyl]-methoxy-methylsulfanium?
The IUPAC name of [4-[(E)-3-amino-4-(3,5-dicyanophenoxy)-5-iminohept-3-enoxy]phenyl]-methoxy-methylsulfanium (CID 142879965) is [4-[(E)-3-amino-4-(3,5-dicyanophenoxy)-5-iminohept-3-enoxy]phenyl]-methoxy-methylsulfanium.
What is the SMILES notation for [4-[(E)-3-amino-4-(3,5-dicyanophenoxy)-5-iminohept-3-enoxy]phenyl]-methoxy-methylsulfanium?
The canonical SMILES for [4-[(E)-3-amino-4-(3,5-dicyanophenoxy)-5-iminohept-3-enoxy]phenyl]-methoxy-methylsulfanium is [H]/N=C(CC)/C(Oc1cc(C#N)cc(C#N)c1)=C(\N)CCOc1ccc([S+](C)OC)cc1.
What is the InChIKey of [4-[(E)-3-amino-4-(3,5-dicyanophenoxy)-5-iminohept-3-enoxy]phenyl]-methoxy-methylsulfanium?
The InChIKey is WTOQZQQTCDUHLJ-CNYCFYRKSA-N. The full InChI is InChI=1S/C23H25N4O3S/c1-4-21(26)23(30-19-12-16(14-24)11-17(13-19)15-25)22(27)9-10-29-18-5-7-20(8-6-18)31(3)28-2/h5-8,11-13,26H,4,9-10,27H2,1-3H3/q+1/b23-22+,26-21+.
What are the key properties of [4-[(E)-3-amino-4-(3,5-dicyanophenoxy)-5-iminohept-3-enoxy]phenyl]-methoxy-methylsulfanium?
[4-[(E)-3-amino-4-(3,5-dicyanophenoxy)-5-iminohept-3-enoxy]phenyl]-methoxy-methylsulfanium has a molecular weight of 437.55 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-amino-4-(3,5-dicyanophenoxy)-5-iminohept-3-enoxy]phenyl]-methoxy-methylsulfanium is sourced from PubChem (CID 142879965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).