[3-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-2-hydroxypropyl]-ethyl-dimethylazanium

C23H31N6OS+ — CID 118198118

IUPAC[3-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-2-hydroxypropyl]-ethyl-dimethylazanium
SMILESCCN(CC(O)C[N+](C)(C)CC)c1ccc(/N=N/c2sc(C#N)c(C)c2C#N)c(C)c1
InChIInChI=1S/C23H31N6OS/c1-7-28(14-19(30)15-29(5,6)8-2)18-9-10-21(16(3)11-18)26-27-23-20(12-24)17(4)22(13-25)31-23/h9-11,19,30H,7-8,14-15H2,1-6H3/q+1/b27-26+
InChIKeyPGVMCOZEMSYKDB-CYYJNZCTSA-N
MW439.61 g/mol
LogP4.81
Rot. Bonds9

About [3-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-2-hydroxypropyl]-ethyl-dimethylazanium

[3-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-2-hydroxypropyl]-ethyl-dimethylazanium (PubChem CID 118198118) has the molecular formula C23H31N6OS+ and a molecular weight of 439.61 g/mol. Its IUPAC name is [3-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-2-hydroxypropyl]-ethyl-dimethylazanium.

Molecular Properties

Compound Name[3-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-2-hydroxypropyl]-ethyl-dimethylazanium
PubChem CID118198118
Molecular FormulaC23H31N6OS+
Molecular Weight439.61 g/mol
Exact Mass439.23
IUPAC Name[3-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-2-hydroxypropyl]-ethyl-dimethylazanium
SMILESCCN(CC(O)C[N+](C)(C)CC)c1ccc(/N=N/c2sc(C#N)c(C)c2C#N)c(C)c1
InChIInChI=1S/C23H31N6OS/c1-7-28(14-19(30)15-29(5,6)8-2)18-9-10-21(16(3)11-18)26-27-23-20(12-24)17(4)22(13-25)31-23/h9-11,19,30H,7-8,14-15H2,1-6H3/q+1/b27-26+
InChIKeyPGVMCOZEMSYKDB-CYYJNZCTSA-N
XLogP4.81
TPSA95.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.61
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-2-hydroxypropyl]-ethyl-dimethylazanium?
The IUPAC name of [3-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-2-hydroxypropyl]-ethyl-dimethylazanium (CID 118198118) is [3-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-2-hydroxypropyl]-ethyl-dimethylazanium.
What is the SMILES notation for [3-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-2-hydroxypropyl]-ethyl-dimethylazanium?
The canonical SMILES for [3-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-2-hydroxypropyl]-ethyl-dimethylazanium is CCN(CC(O)C[N+](C)(C)CC)c1ccc(/N=N/c2sc(C#N)c(C)c2C#N)c(C)c1.
What is the InChIKey of [3-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-2-hydroxypropyl]-ethyl-dimethylazanium?
The InChIKey is PGVMCOZEMSYKDB-CYYJNZCTSA-N. The full InChI is InChI=1S/C23H31N6OS/c1-7-28(14-19(30)15-29(5,6)8-2)18-9-10-21(16(3)11-18)26-27-23-20(12-24)17(4)22(13-25)31-23/h9-11,19,30H,7-8,14-15H2,1-6H3/q+1/b27-26+.
What are the key properties of [3-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-2-hydroxypropyl]-ethyl-dimethylazanium?
[3-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-2-hydroxypropyl]-ethyl-dimethylazanium has a molecular weight of 439.61 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-2-hydroxypropyl]-ethyl-dimethylazanium is sourced from PubChem (CID 118198118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).