3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate

C13H16N4O4S2 — CID 148712656

IUPAC3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate
SMILESCN(CCCOS(=O)(=O)[O-])c1ccc(/N=N/c2[nH+]ccs2)cc1
InChIInChI=1S/C13H16N4O4S2/c1-17(8-2-9-21-23(18,19)20)12-5-3-11(4-6-12)15-16-13-14-7-10-22-13/h3-7,10H,2,8-9H2,1H3,(H,18,19,20)/b16-15+
InChIKeyNXNHSIGLXCJDAS-FOCLMDBBSA-N
MW356.43 g/mol
LogP2.28
Rot. Bonds8

About 3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate

3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate (PubChem CID 148712656) has the molecular formula C13H16N4O4S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate.

Molecular Properties

Compound Name3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate
PubChem CID148712656
Molecular FormulaC13H16N4O4S2
Molecular Weight356.43 g/mol
Exact Mass356.06
IUPAC Name3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate
SMILESCN(CCCOS(=O)(=O)[O-])c1ccc(/N=N/c2[nH+]ccs2)cc1
InChIInChI=1S/C13H16N4O4S2/c1-17(8-2-9-21-23(18,19)20)12-5-3-11(4-6-12)15-16-13-14-7-10-22-13/h3-7,10H,2,8-9H2,1H3,(H,18,19,20)/b16-15+
InChIKeyNXNHSIGLXCJDAS-FOCLMDBBSA-N
XLogP2.28
TPSA108.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

carbanylium;2-[N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)diazenyl]anilino]ethyl sulfate
CID 160623124
N,N'-dimethyl-N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine
CID 121364421
N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine sulfate
CID 130422834
disodium;2-[4-[[4-[ethyl(2-sulfonatooxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate
CID 13007465
N,N'-bis[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine dichloride
CID 130422108
3-[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate
CID 87732812
N-methyl-N-[2-[2-[2-[N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethoxy]ethyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline dichloride
CID 130422065
N-hexyl-N-methyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 71322282
disodium;2-[[4-[3-carboxypropyl(methyl)amino]phenyl]diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
CID 172549265
4-[[4-[(4-chlorophenyl)diazenyl]phenyl]diazenyl]-N-hexyl-N-methylaniline
CID 71322374
ethyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 14123301
N-butyl-4-[[4-[4-[[4-(dibutylamino)phenyl]diazenyl]phenyl]phenyl]diazenyl]-N-methylaniline
CID 89273655

Frequently Asked Questions

What is the IUPAC name of 3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate?
The IUPAC name of 3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate (CID 148712656) is 3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate.
What is the SMILES notation for 3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate?
The canonical SMILES for 3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate is CN(CCCOS(=O)(=O)[O-])c1ccc(/N=N/c2[nH+]ccs2)cc1.
What is the InChIKey of 3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate?
The InChIKey is NXNHSIGLXCJDAS-FOCLMDBBSA-N. The full InChI is InChI=1S/C13H16N4O4S2/c1-17(8-2-9-21-23(18,19)20)12-5-3-11(4-6-12)15-16-13-14-7-10-22-13/h3-7,10H,2,8-9H2,1H3,(H,18,19,20)/b16-15+.
What are the key properties of 3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate?
3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate has a molecular weight of 356.43 g/mol, XLogP of 2.28, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate is sourced from PubChem (CID 148712656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).