methyl sulfate;(3-methyl-1,3-thiazol-3-ium-2-yl)-(4-piperidin-1-ylphenyl)diazene

C16H22N4O4S2 — CID 121366173

IUPACmethyl sulfate;(3-methyl-1,3-thiazol-3-ium-2-yl)-(4-piperidin-1-ylphenyl)diazene
SMILESCOS(=O)(=O)[O-].C[n+]1ccsc1/N=N/c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C15H19N4S.CH4O4S/c1-18-11-12-20-15(18)17-16-13-5-7-14(8-6-13)19-9-3-2-4-10-19;1-5-6(2,3)4/h5-8,11-12H,2-4,9-10H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyDCZSUJVNFNPCFL-UHFFFAOYSA-M
MW398.51 g/mol
LogP3.07
Rot. Bonds4

About methyl sulfate;(3-methyl-1,3-thiazol-3-ium-2-yl)-(4-piperidin-1-ylphenyl)diazene

methyl sulfate;(3-methyl-1,3-thiazol-3-ium-2-yl)-(4-piperidin-1-ylphenyl)diazene (PubChem CID 121366173) has the molecular formula C16H22N4O4S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is methyl sulfate;(3-methyl-1,3-thiazol-3-ium-2-yl)-(4-piperidin-1-ylphenyl)diazene.

Molecular Properties

Compound Namemethyl sulfate;(3-methyl-1,3-thiazol-3-ium-2-yl)-(4-piperidin-1-ylphenyl)diazene
PubChem CID121366173
Molecular FormulaC16H22N4O4S2
Molecular Weight398.51 g/mol
Exact Mass398.11
IUPAC Namemethyl sulfate;(3-methyl-1,3-thiazol-3-ium-2-yl)-(4-piperidin-1-ylphenyl)diazene
SMILESCOS(=O)(=O)[O-].C[n+]1ccsc1/N=N/c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C15H19N4S.CH4O4S/c1-18-11-12-20-15(18)17-16-13-5-7-14(8-6-13)19-9-3-2-4-10-19;1-5-6(2,3)4/h5-8,11-12H,2-4,9-10H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyDCZSUJVNFNPCFL-UHFFFAOYSA-M
XLogP3.07
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.07
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': '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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Related Compounds

4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline
CID 59767419
(3-methyl-1,3-thiazol-3-ium-2-yl)-(4-morpholin-4-ylphenyl)diazene chloride
CID 145088077
(1,3-dimethylimidazol-1-ium-2-yl)-(4-morpholin-4-ylphenyl)diazene;methyl sulfate
CID 145088074
carbanide;(3-ethyl-1,3-thiazol-3-ium-2-yl)-[4-[4-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
CID 159821817
4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoic acid
CID 129101829
[4-(azepan-1-yl)phenyl]-(3-ethyl-5-methyl-1,3-thiazol-3-ium-2-yl)diazene
CID 121366193
[4-(azepan-1-yl)phenyl]-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)diazene
CID 121366194
(4-butoxyphenyl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene
CID 91080593
[4-(azocan-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 5152218
phenyl-[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazene
CID 19011238
methanesulfonoperoxoate;[1-methyl-3-[5-[3-methyl-2-[(4-methylphenyl)diazenyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]-(4-pyrrolidin-1-ylphenyl)diazene
CID 91553214
(4-methoxycarbonylphenyl) 4-[(4-pyrrolidin-1-ylphenyl)diazenyl]benzoate
CID 145155722

Frequently Asked Questions

What is the IUPAC name of methyl sulfate;(3-methyl-1,3-thiazol-3-ium-2-yl)-(4-piperidin-1-ylphenyl)diazene?
The IUPAC name of methyl sulfate;(3-methyl-1,3-thiazol-3-ium-2-yl)-(4-piperidin-1-ylphenyl)diazene (CID 121366173) is methyl sulfate;(3-methyl-1,3-thiazol-3-ium-2-yl)-(4-piperidin-1-ylphenyl)diazene.
What is the SMILES notation for methyl sulfate;(3-methyl-1,3-thiazol-3-ium-2-yl)-(4-piperidin-1-ylphenyl)diazene?
The canonical SMILES for methyl sulfate;(3-methyl-1,3-thiazol-3-ium-2-yl)-(4-piperidin-1-ylphenyl)diazene is COS(=O)(=O)[O-].C[n+]1ccsc1/N=N/c1ccc(N2CCCCC2)cc1.
What is the InChIKey of methyl sulfate;(3-methyl-1,3-thiazol-3-ium-2-yl)-(4-piperidin-1-ylphenyl)diazene?
The InChIKey is DCZSUJVNFNPCFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19N4S.CH4O4S/c1-18-11-12-20-15(18)17-16-13-5-7-14(8-6-13)19-9-3-2-4-10-19;1-5-6(2,3)4/h5-8,11-12H,2-4,9-10H2,1H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methyl sulfate;(3-methyl-1,3-thiazol-3-ium-2-yl)-(4-piperidin-1-ylphenyl)diazene?
methyl sulfate;(3-methyl-1,3-thiazol-3-ium-2-yl)-(4-piperidin-1-ylphenyl)diazene has a molecular weight of 398.51 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;(3-methyl-1,3-thiazol-3-ium-2-yl)-(4-piperidin-1-ylphenyl)diazene is sourced from PubChem (CID 121366173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).