(1,3-diethyl-4-methylimidazol-1-ium-2-yl)-(4-thiomorpholin-4-ylphenyl)diazene

C18H26N5S+ — CID 145088093

IUPAC(1,3-diethyl-4-methylimidazol-1-ium-2-yl)-(4-thiomorpholin-4-ylphenyl)diazene
SMILESCCn1c(C)c[n+](CC)c1/N=N/c1ccc(N2CCSCC2)cc1
InChIInChI=1S/C18H26N5S/c1-4-21-14-15(3)23(5-2)18(21)20-19-16-6-8-17(9-7-16)22-10-12-24-13-11-22/h6-9,14H,4-5,10-13H2,1-3H3/q+1
InChIKeyKASIWHWKKZFPBH-UHFFFAOYSA-N
MW344.51 g/mol
LogP4.09
Rot. Bonds5

About (1,3-diethyl-4-methylimidazol-1-ium-2-yl)-(4-thiomorpholin-4-ylphenyl)diazene

(1,3-diethyl-4-methylimidazol-1-ium-2-yl)-(4-thiomorpholin-4-ylphenyl)diazene (PubChem CID 145088093) has the molecular formula C18H26N5S+ and a molecular weight of 344.51 g/mol. Its IUPAC name is (1,3-diethyl-4-methylimidazol-1-ium-2-yl)-(4-thiomorpholin-4-ylphenyl)diazene.

Molecular Properties

Compound Name(1,3-diethyl-4-methylimidazol-1-ium-2-yl)-(4-thiomorpholin-4-ylphenyl)diazene
PubChem CID145088093
Molecular FormulaC18H26N5S+
Molecular Weight344.51 g/mol
Exact Mass344.19
IUPAC Name(1,3-diethyl-4-methylimidazol-1-ium-2-yl)-(4-thiomorpholin-4-ylphenyl)diazene
SMILESCCn1c(C)c[n+](CC)c1/N=N/c1ccc(N2CCSCC2)cc1
InChIInChI=1S/C18H26N5S/c1-4-21-14-15(3)23(5-2)18(21)20-19-16-6-8-17(9-7-16)22-10-12-24-13-11-22/h6-9,14H,4-5,10-13H2,1-3H3/q+1
InChIKeyKASIWHWKKZFPBH-UHFFFAOYSA-N
XLogP4.09
TPSA36.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.51
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,3-diethyl-4-methylimidazol-1-ium-2-yl)-(4-thiomorpholin-4-ylphenyl)diazene?
The IUPAC name of (1,3-diethyl-4-methylimidazol-1-ium-2-yl)-(4-thiomorpholin-4-ylphenyl)diazene (CID 145088093) is (1,3-diethyl-4-methylimidazol-1-ium-2-yl)-(4-thiomorpholin-4-ylphenyl)diazene.
What is the SMILES notation for (1,3-diethyl-4-methylimidazol-1-ium-2-yl)-(4-thiomorpholin-4-ylphenyl)diazene?
The canonical SMILES for (1,3-diethyl-4-methylimidazol-1-ium-2-yl)-(4-thiomorpholin-4-ylphenyl)diazene is CCn1c(C)c[n+](CC)c1/N=N/c1ccc(N2CCSCC2)cc1.
What is the InChIKey of (1,3-diethyl-4-methylimidazol-1-ium-2-yl)-(4-thiomorpholin-4-ylphenyl)diazene?
The InChIKey is KASIWHWKKZFPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N5S/c1-4-21-14-15(3)23(5-2)18(21)20-19-16-6-8-17(9-7-16)22-10-12-24-13-11-22/h6-9,14H,4-5,10-13H2,1-3H3/q+1.
What are the key properties of (1,3-diethyl-4-methylimidazol-1-ium-2-yl)-(4-thiomorpholin-4-ylphenyl)diazene?
(1,3-diethyl-4-methylimidazol-1-ium-2-yl)-(4-thiomorpholin-4-ylphenyl)diazene has a molecular weight of 344.51 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diethyl-4-methylimidazol-1-ium-2-yl)-(4-thiomorpholin-4-ylphenyl)diazene is sourced from PubChem (CID 145088093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).