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

C20H24N4O4S2 — CID 87610039

IUPACN-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate
SMILESCOS(=O)(=O)[O-].Cc1sc(/N=N/c2ccc(NCc3ccccc3)cc2)[n+](C)c1C
InChIInChI=1S/C19H20N4S.CH4O4S/c1-14-15(2)24-19(23(14)3)22-21-18-11-9-17(10-12-18)20-13-16-7-5-4-6-8-16;1-5-6(2,3)4/h4-12H,13H2,1-3H3;1H3,(H,2,3,4)
InChIKeyHPYFVQMDCKOZEW-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.31
Rot. Bonds6

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

N-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate (PubChem CID 87610039) has the molecular formula C20H24N4O4S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate.

Molecular Properties

Compound NameN-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate
PubChem CID87610039
Molecular FormulaC20H24N4O4S2
Molecular Weight448.57 g/mol
Exact Mass448.12
IUPAC NameN-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate
SMILESCOS(=O)(=O)[O-].Cc1sc(/N=N/c2ccc(NCc3ccccc3)cc2)[n+](C)c1C
InChIInChI=1S/C19H20N4S.CH4O4S/c1-14-15(2)24-19(23(14)3)22-21-18-11-9-17(10-12-18)20-13-16-7-5-4-6-8-16;1-5-6(2,3)4/h4-12H,13H2,1-3H3;1H3,(H,2,3,4)
InChIKeyHPYFVQMDCKOZEW-UHFFFAOYSA-N
XLogP4.31
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate?
The IUPAC name of N-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate (CID 87610039) is N-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate.
What is the SMILES notation for N-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate?
The canonical SMILES for N-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate is COS(=O)(=O)[O-].Cc1sc(/N=N/c2ccc(NCc3ccccc3)cc2)[n+](C)c1C.
What is the InChIKey of N-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate?
The InChIKey is HPYFVQMDCKOZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4S.CH4O4S/c1-14-15(2)24-19(23(14)3)22-21-18-11-9-17(10-12-18)20-13-16-7-5-4-6-8-16;1-5-6(2,3)4/h4-12H,13H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of N-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate?
N-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate has a molecular weight of 448.57 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate is sourced from PubChem (CID 87610039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).