N-benzyl-N-ethyl-4-[(5-methoxy-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-3-methylaniline;methyl sulfate

C22H28N4O5S2 — CID 87610535

IUPACN-benzyl-N-ethyl-4-[(5-methoxy-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-3-methylaniline;methyl sulfate
SMILESCCN(Cc1ccccc1)c1ccc(/N=N/c2sc(OC)c[n+]2C)c(C)c1.COS(=O)(=O)[O-]
InChIInChI=1S/C21H25N4OS.CH4O4S/c1-5-25(14-17-9-7-6-8-10-17)18-11-12-19(16(2)13-18)22-23-21-24(3)15-20(26-4)27-21;1-5-6(2,3)4/h6-13,15H,5,14H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyMXYAEVRPFFLDBY-UHFFFAOYSA-M
MW492.62 g/mol
LogP4.42
Rot. Bonds8

About N-benzyl-N-ethyl-4-[(5-methoxy-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-3-methylaniline;methyl sulfate

N-benzyl-N-ethyl-4-[(5-methoxy-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-3-methylaniline;methyl sulfate (PubChem CID 87610535) has the molecular formula C22H28N4O5S2 and a molecular weight of 492.62 g/mol. Its IUPAC name is N-benzyl-N-ethyl-4-[(5-methoxy-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-3-methylaniline;methyl sulfate.

Molecular Properties

Compound NameN-benzyl-N-ethyl-4-[(5-methoxy-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-3-methylaniline;methyl sulfate
PubChem CID87610535
Molecular FormulaC22H28N4O5S2
Molecular Weight492.62 g/mol
Exact Mass492.15
IUPAC NameN-benzyl-N-ethyl-4-[(5-methoxy-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-3-methylaniline;methyl sulfate
SMILESCCN(Cc1ccccc1)c1ccc(/N=N/c2sc(OC)c[n+]2C)c(C)c1.COS(=O)(=O)[O-]
InChIInChI=1S/C21H25N4OS.CH4O4S/c1-5-25(14-17-9-7-6-8-10-17)18-11-12-19(16(2)13-18)22-23-21-24(3)15-20(26-4)27-21;1-5-6(2,3)4/h6-13,15H,5,14H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyMXYAEVRPFFLDBY-UHFFFAOYSA-M
XLogP4.42
TPSA107.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-4-[(5-methoxy-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-3-methylaniline;methyl sulfate?
The IUPAC name of N-benzyl-N-ethyl-4-[(5-methoxy-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-3-methylaniline;methyl sulfate (CID 87610535) is N-benzyl-N-ethyl-4-[(5-methoxy-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-3-methylaniline;methyl sulfate.
What is the SMILES notation for N-benzyl-N-ethyl-4-[(5-methoxy-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-3-methylaniline;methyl sulfate?
The canonical SMILES for N-benzyl-N-ethyl-4-[(5-methoxy-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-3-methylaniline;methyl sulfate is CCN(Cc1ccccc1)c1ccc(/N=N/c2sc(OC)c[n+]2C)c(C)c1.COS(=O)(=O)[O-].
What is the InChIKey of N-benzyl-N-ethyl-4-[(5-methoxy-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-3-methylaniline;methyl sulfate?
The InChIKey is MXYAEVRPFFLDBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25N4OS.CH4O4S/c1-5-25(14-17-9-7-6-8-10-17)18-11-12-19(16(2)13-18)22-23-21-24(3)15-20(26-4)27-21;1-5-6(2,3)4/h6-13,15H,5,14H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of N-benzyl-N-ethyl-4-[(5-methoxy-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-3-methylaniline;methyl sulfate?
N-benzyl-N-ethyl-4-[(5-methoxy-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-3-methylaniline;methyl sulfate has a molecular weight of 492.62 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-4-[(5-methoxy-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-3-methylaniline;methyl sulfate is sourced from PubChem (CID 87610535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).