4-methylbenzenesulfonate;N-[4-(3-methylimidazo[1,2-a]quinolin-10-ium-2-yl)phenyl]acetamide

C27H25N3O4S — CID 146109805

IUPAC4-methylbenzenesulfonate;N-[4-(3-methylimidazo[1,2-a]quinolin-10-ium-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2c[n+]3c4ccccc4ccc3n2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C20H17N3O.C7H8O3S/c1-14(24)21-17-10-7-16(8-11-17)19-13-23-18-6-4-3-5-15(18)9-12-20(23)22(19)2;1-6-2-4-7(5-3-6)11(8,9)10/h3-13H,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyWFYNYSUUWGUMJN-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.44
Rot. Bonds3

About 4-methylbenzenesulfonate;N-[4-(3-methylimidazo[1,2-a]quinolin-10-ium-2-yl)phenyl]acetamide

4-methylbenzenesulfonate;N-[4-(3-methylimidazo[1,2-a]quinolin-10-ium-2-yl)phenyl]acetamide (PubChem CID 146109805) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;N-[4-(3-methylimidazo[1,2-a]quinolin-10-ium-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name4-methylbenzenesulfonate;N-[4-(3-methylimidazo[1,2-a]quinolin-10-ium-2-yl)phenyl]acetamide
PubChem CID146109805
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Name4-methylbenzenesulfonate;N-[4-(3-methylimidazo[1,2-a]quinolin-10-ium-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2c[n+]3c4ccccc4ccc3n2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C20H17N3O.C7H8O3S/c1-14(24)21-17-10-7-16(8-11-17)19-13-23-18-6-4-3-5-15(18)9-12-20(23)22(19)2;1-6-2-4-7(5-3-6)11(8,9)10/h3-13H,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyWFYNYSUUWGUMJN-UHFFFAOYSA-N
XLogP4.44
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1-methylimidazo[2,1-a]isoquinolin-4-ium-2-yl)phenyl]acetamide
CID 852363
N-(4-methylphenyl)acetamide
CID 7684
methyl 4-methylbenzenesulfonate;N-(4-methylphenyl)acetamide
CID 158325152
methanamine;N-(4-methylphenyl)acetamide
CID 142152295
1-N,4-N-bis[4-[(1-methylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
CID 21123952
2-(dimethoxymethyl)-1-methylquinolin-1-ium;4-methylbenzenesulfonate
CID 10200351
4-N-(1-ethylquinolin-1-ium-6-yl)-1-N-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate
CID 54604189
N-[4-[[4-(4-methylanilino)phenyl]sulfamoyl]phenyl]acetamide
CID 112986068
N-[4-[[(4-methylphenyl)-phenylmethyl]sulfamoyl]phenyl]acetamide
CID 78686932
N-(4-phenylphenyl)acetamide
CID 19998
N-phenylacetamide;toluene
CID 175205531
bis(4-methylbenzenesulfonate);N-(1-methylquinolin-1-ium-6-yl)-2-[4-[2-[(1-methylquinolin-1-ium-6-yl)amino]-2-oxoethyl]phenyl]acetamide
CID 3052421

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;N-[4-(3-methylimidazo[1,2-a]quinolin-10-ium-2-yl)phenyl]acetamide?
The IUPAC name of 4-methylbenzenesulfonate;N-[4-(3-methylimidazo[1,2-a]quinolin-10-ium-2-yl)phenyl]acetamide (CID 146109805) is 4-methylbenzenesulfonate;N-[4-(3-methylimidazo[1,2-a]quinolin-10-ium-2-yl)phenyl]acetamide.
What is the SMILES notation for 4-methylbenzenesulfonate;N-[4-(3-methylimidazo[1,2-a]quinolin-10-ium-2-yl)phenyl]acetamide?
The canonical SMILES for 4-methylbenzenesulfonate;N-[4-(3-methylimidazo[1,2-a]quinolin-10-ium-2-yl)phenyl]acetamide is CC(=O)Nc1ccc(-c2c[n+]3c4ccccc4ccc3n2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;N-[4-(3-methylimidazo[1,2-a]quinolin-10-ium-2-yl)phenyl]acetamide?
The InChIKey is WFYNYSUUWGUMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O.C7H8O3S/c1-14(24)21-17-10-7-16(8-11-17)19-13-23-18-6-4-3-5-15(18)9-12-20(23)22(19)2;1-6-2-4-7(5-3-6)11(8,9)10/h3-13H,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonate;N-[4-(3-methylimidazo[1,2-a]quinolin-10-ium-2-yl)phenyl]acetamide?
4-methylbenzenesulfonate;N-[4-(3-methylimidazo[1,2-a]quinolin-10-ium-2-yl)phenyl]acetamide has a molecular weight of 487.58 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;N-[4-(3-methylimidazo[1,2-a]quinolin-10-ium-2-yl)phenyl]acetamide is sourced from PubChem (CID 146109805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).