2-[N-(2-hydroxyethyl)-4-(1,3-thiazol-2-yldiazenyl)anilino]ethyl-trimethylazanium iodide

C16H24IN5OS — CID 10161719

IUPAC2-[N-(2-hydroxyethyl)-4-(1,3-thiazol-2-yldiazenyl)anilino]ethyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCN(CCO)c1ccc(/N=N/c2nccs2)cc1.[I-]
InChIInChI=1S/C16H24N5OS.HI/c1-21(2,3)11-9-20(10-12-22)15-6-4-14(5-7-15)18-19-16-17-8-13-23-16;/h4-8,13,22H,9-12H2,1-3H3;1H/q+1;/p-1/b19-18+;
InChIKeyRLSCEDYEAFVKEW-LTRPLHCISA-M
MW461.37 g/mol
LogP0.07
Rot. Bonds8

About 2-[N-(2-hydroxyethyl)-4-(1,3-thiazol-2-yldiazenyl)anilino]ethyl-trimethylazanium iodide

2-[N-(2-hydroxyethyl)-4-(1,3-thiazol-2-yldiazenyl)anilino]ethyl-trimethylazanium iodide (PubChem CID 10161719) has the molecular formula C16H24IN5OS and a molecular weight of 461.37 g/mol. Its IUPAC name is 2-[N-(2-hydroxyethyl)-4-(1,3-thiazol-2-yldiazenyl)anilino]ethyl-trimethylazanium iodide.

Molecular Properties

Compound Name2-[N-(2-hydroxyethyl)-4-(1,3-thiazol-2-yldiazenyl)anilino]ethyl-trimethylazanium iodide
PubChem CID10161719
Molecular FormulaC16H24IN5OS
Molecular Weight461.37 g/mol
Exact Mass461.07
IUPAC Name2-[N-(2-hydroxyethyl)-4-(1,3-thiazol-2-yldiazenyl)anilino]ethyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCN(CCO)c1ccc(/N=N/c2nccs2)cc1.[I-]
InChIInChI=1S/C16H24N5OS.HI/c1-21(2,3)11-9-20(10-12-22)15-6-4-14(5-7-15)18-19-16-17-8-13-23-16;/h4-8,13,22H,9-12H2,1-3H3;1H/q+1;/p-1/b19-18+;
InChIKeyRLSCEDYEAFVKEW-LTRPLHCISA-M
XLogP0.07
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.37
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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2-[N-(2-hydroxyethyl)-4-[(4-propan-2-ylphenyl)diazenyl]anilino]ethanol
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2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol
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2-[N-(2-hydroxyethyl)-4-[(1-methylpyridin-1-ium-2-yl)diazenyl]anilino]ethanol
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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-hydroxyethyl)-4-(1,3-thiazol-2-yldiazenyl)anilino]ethyl-trimethylazanium iodide?
The IUPAC name of 2-[N-(2-hydroxyethyl)-4-(1,3-thiazol-2-yldiazenyl)anilino]ethyl-trimethylazanium iodide (CID 10161719) is 2-[N-(2-hydroxyethyl)-4-(1,3-thiazol-2-yldiazenyl)anilino]ethyl-trimethylazanium iodide.
What is the SMILES notation for 2-[N-(2-hydroxyethyl)-4-(1,3-thiazol-2-yldiazenyl)anilino]ethyl-trimethylazanium iodide?
The canonical SMILES for 2-[N-(2-hydroxyethyl)-4-(1,3-thiazol-2-yldiazenyl)anilino]ethyl-trimethylazanium iodide is C[N+](C)(C)CCN(CCO)c1ccc(/N=N/c2nccs2)cc1.[I-].
What is the InChIKey of 2-[N-(2-hydroxyethyl)-4-(1,3-thiazol-2-yldiazenyl)anilino]ethyl-trimethylazanium iodide?
The InChIKey is RLSCEDYEAFVKEW-LTRPLHCISA-M. The full InChI is InChI=1S/C16H24N5OS.HI/c1-21(2,3)11-9-20(10-12-22)15-6-4-14(5-7-15)18-19-16-17-8-13-23-16;/h4-8,13,22H,9-12H2,1-3H3;1H/q+1;/p-1/b19-18+;.
What are the key properties of 2-[N-(2-hydroxyethyl)-4-(1,3-thiazol-2-yldiazenyl)anilino]ethyl-trimethylazanium iodide?
2-[N-(2-hydroxyethyl)-4-(1,3-thiazol-2-yldiazenyl)anilino]ethyl-trimethylazanium iodide has a molecular weight of 461.37 g/mol, XLogP of 0.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-hydroxyethyl)-4-(1,3-thiazol-2-yldiazenyl)anilino]ethyl-trimethylazanium iodide is sourced from PubChem (CID 10161719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).