1H-Benzimidazolium, 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-1,3-dimethyl-, methyl sulfate (1:1)

C₂₃H₂₇N₃O₆SCAS 35869-60-4473.54 g/mol

Open in Covalent MOL file

Alkene Tertiary amine

Properties

Molecular formula: C₂₃H₂₇N₃O₆S
Molar mass: 473.54 g/mol
Exact mass: 473.1621 Da
logP: 1.36Crippen estimate
Polar surface area: 104.5 Å²
H-bond donors / acceptors: 0 / 8
Rotatable bonds: 4

Identifiers

CAS number

35869-60-4

SMILES

CCN(CC)c1ccc2c(c1)=[O+]C(=O)C(=C1N(C)c3ccccc3N1C)C=2.COS(=O)(=O)[O-]

InChIKey

MIAAORZMZPMICQ-UHFFFAOYSA-M

InChI

InChI=1S/C22H24N3O2.CH4O4S/c1-5-25(6-2)16-12-11-15-13-17(22(26)27-20(15)14-16)21-23(3)18-9-7-8-10-19(18)24(21)4;1-5-6(2,3)4/h7-14H,5-6H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1

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Names and synonyms

1 names

1H-Benzimidazolium, 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-1,3-dimethyl-, methyl sulfate

Work with 1H-Benzimidazolium, 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-1,3-dimethyl-, methyl sulfate (1:1)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Proserine51-60-531 % similar Basic yellow 2854060-92-331 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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