(4-ethylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide

C18H18N2O2S — CID 134913386

IUPAC(4-ethylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide
SMILESCCc1c[n+]([N-]S(=O)(=O)c2ccc(C)cc2)cc2ccccc12
InChIInChI=1S/C18H18N2O2S/c1-3-15-12-20(13-16-6-4-5-7-18(15)16)19-23(21,22)17-10-8-14(2)9-11-17/h4-13H,3H2,1-2H3
InChIKeySYUPJOCYLCZTOA-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.52
Rot. Bonds4

About (4-ethylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide

(4-ethylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide (PubChem CID 134913386) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is (4-ethylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide.

Molecular Properties

Compound Name(4-ethylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide
PubChem CID134913386
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name(4-ethylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide
SMILESCCc1c[n+]([N-]S(=O)(=O)c2ccc(C)cc2)cc2ccccc12
InChIInChI=1S/C18H18N2O2S/c1-3-15-12-20(13-16-6-4-5-7-18(15)16)19-23(21,22)17-10-8-14(2)9-11-17/h4-13H,3H2,1-2H3
InChIKeySYUPJOCYLCZTOA-UHFFFAOYSA-N
XLogP3.52
TPSA52.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(6-methylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide
CID 91826646
sodium;chloro-(4-methylphenyl)sulfonylazanide;perylene
CID 88780829
(4-methylphenyl)sulfonyl-(3-phenylimidazol-1-ium-1-yl)azanide
CID 16727044
(NE)-4-methyl-N-[methyl(naphthalen-1-ylmethyl)-λ4-sulfanylidene]benzenesulfonamide
CID 15973622
bis-(4-methylphenyl)sulfonylazanide;gold(1+)
CID 177449969
azane;1-ethylnaphthalene
CID 19048185
(6-chloroquinolin-1-ium-1-yl)-(4-methylphenyl)sulfonylazanide
CID 91826656
2-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylacetonitrile
CID 10496014
(4-methylphenyl)sulfonyl-(5-phenyl-1,2-thiazol-2-ium-2-yl)azanide
CID 14823799
(3-methylbenzimidazol-1-ium-1-yl)-(4-methylphenyl)sulfonylazanide
CID 16727041
carbanide;(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylphenyl]azanide;palladium
CID 138966805
4-methylbenzenesulfonate;3-methyl-2H-phthalazin-3-ium-1-one
CID 44887214

Frequently Asked Questions

What is the IUPAC name of (4-ethylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide?
The IUPAC name of (4-ethylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide (CID 134913386) is (4-ethylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide.
What is the SMILES notation for (4-ethylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide?
The canonical SMILES for (4-ethylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide is CCc1c[n+]([N-]S(=O)(=O)c2ccc(C)cc2)cc2ccccc12.
What is the InChIKey of (4-ethylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide?
The InChIKey is SYUPJOCYLCZTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-3-15-12-20(13-16-6-4-5-7-18(15)16)19-23(21,22)17-10-8-14(2)9-11-17/h4-13H,3H2,1-2H3.
What are the key properties of (4-ethylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide?
(4-ethylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide has a molecular weight of 326.42 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide is sourced from PubChem (CID 134913386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).