N-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]aniline;2-methylbenzenesulfonate

C24H24N2O3SSe — CID 173434805

IUPACN-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]aniline;2-methylbenzenesulfonate
SMILESCC[n+]1c(C=CNc2ccccc2)[se]c2ccccc21.Cc1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C17H16N2Se.C7H8O3S/c1-2-19-15-10-6-7-11-16(15)20-17(19)12-13-18-14-8-4-3-5-9-14;1-6-4-2-3-5-7(6)11(8,9)10/h3-13H,2H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyIUNAEUSQLHGTJU-UHFFFAOYSA-N
MW499.49 g/mol
LogP4.19
Rot. Bonds5

About N-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]aniline;2-methylbenzenesulfonate

N-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]aniline;2-methylbenzenesulfonate (PubChem CID 173434805) has the molecular formula C24H24N2O3SSe and a molecular weight of 499.49 g/mol. Its IUPAC name is N-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]aniline;2-methylbenzenesulfonate.

Molecular Properties

Compound NameN-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]aniline;2-methylbenzenesulfonate
PubChem CID173434805
Molecular FormulaC24H24N2O3SSe
Molecular Weight499.49 g/mol
Exact Mass500.07
IUPAC NameN-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]aniline;2-methylbenzenesulfonate
SMILESCC[n+]1c(C=CNc2ccccc2)[se]c2ccccc21.Cc1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C17H16N2Se.C7H8O3S/c1-2-19-15-10-6-7-11-16(15)20-17(19)12-13-18-14-8-4-3-5-9-14;1-6-4-2-3-5-7(6)11(8,9)10/h3-13H,2H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyIUNAEUSQLHGTJU-UHFFFAOYSA-N
XLogP4.19
TPSA73.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

2-methylbenzenesulfonate;tetramethylphosphanium
CID 22725746
N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride
CID 45109732
sodium;2-ethenyl-3-methylbenzenesulfonate;hydrate
CID 141296365
2-methyl-N-phenylbenzenesulfonamide
CID 3017048
N-[(E)-2-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)ethenyl]aniline
CID 6041777
diaminomethylideneazanium;2-methylbenzenesulfonate;1,2,3,4-tetramethylbenzene
CID 139118117
2-methylbenzenesulfonate;tris(2-chlorophenyl)sulfanium
CID 23112877
2-[(2E)-2-[(E)-3-[3-(carboxymethyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]acetic acid;hydrogen sulfate
CID 135000030
2-methyl-N'-(1-methylquinolin-1-ium-2-yl)benzenesulfonohydrazide
CID 54243054
(E)-2-anilinoethenesulfonyl fluoride;hydrochloride
CID 88507649
2-methylbenzenesulfonic acid;oxalonitrile;sulfane
CID 174812849
N-[(E)-2-(3-ethyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline iodide
CID 91733250

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]aniline;2-methylbenzenesulfonate?
The IUPAC name of N-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]aniline;2-methylbenzenesulfonate (CID 173434805) is N-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]aniline;2-methylbenzenesulfonate.
What is the SMILES notation for N-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]aniline;2-methylbenzenesulfonate?
The canonical SMILES for N-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]aniline;2-methylbenzenesulfonate is CC[n+]1c(C=CNc2ccccc2)[se]c2ccccc21.Cc1ccccc1S(=O)(=O)[O-].
What is the InChIKey of N-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]aniline;2-methylbenzenesulfonate?
The InChIKey is IUNAEUSQLHGTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2Se.C7H8O3S/c1-2-19-15-10-6-7-11-16(15)20-17(19)12-13-18-14-8-4-3-5-9-14;1-6-4-2-3-5-7(6)11(8,9)10/h3-13H,2H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of N-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]aniline;2-methylbenzenesulfonate?
N-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]aniline;2-methylbenzenesulfonate has a molecular weight of 499.49 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]aniline;2-methylbenzenesulfonate is sourced from PubChem (CID 173434805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).