2-(4-chlorobenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate

C31H31ClN2O7S — CID 19774303

IUPAC2-(4-chlorobenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate
SMILESCc1ccccc1C[NH+](CCOC(=O)c1ccc(Cl)cc1)Cc1ccccc1C.O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1
InChIInChI=1S/C25H26ClNO2.C6H5NO5S/c1-19-7-3-5-9-22(19)17-27(18-23-10-6-4-8-20(23)2)15-16-29-25(28)21-11-13-24(26)14-12-21;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h3-14H,15-18H2,1-2H3;1-4H,(H,10,11,12)
InChIKeyUAKXJXGLGNGPTK-UHFFFAOYSA-N
MW611.12 g/mol
LogP4.90
Rot. Bonds10

About 2-(4-chlorobenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate

2-(4-chlorobenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate (PubChem CID 19774303) has the molecular formula C31H31ClN2O7S and a molecular weight of 611.12 g/mol. Its IUPAC name is 2-(4-chlorobenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate.

Molecular Properties

Compound Name2-(4-chlorobenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate
PubChem CID19774303
Molecular FormulaC31H31ClN2O7S
Molecular Weight611.12 g/mol
Exact Mass610.15
IUPAC Name2-(4-chlorobenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate
SMILESCc1ccccc1C[NH+](CCOC(=O)c1ccc(Cl)cc1)Cc1ccccc1C.O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1
InChIInChI=1S/C25H26ClNO2.C6H5NO5S/c1-19-7-3-5-9-22(19)17-27(18-23-10-6-4-8-20(23)2)15-16-29-25(28)21-11-13-24(26)14-12-21;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h3-14H,15-18H2,1-2H3;1-4H,(H,10,11,12)
InChIKeyUAKXJXGLGNGPTK-UHFFFAOYSA-N
XLogP4.90
TPSA131.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.12
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxybenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate
CID 19774325
2-(2-ethylhexanoyloxy)ethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate
CID 19774314
2-benzoyloxyethyl-[4-[2-benzoyloxyethyl(dimethyl)azaniumyl]phenyl]-dimethylazanium;bis(3-nitrobenzenesulfonate)
CID 19779034
[2-(4-chloroanilino)-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 2665100
silver 3-nitrobenzenesulfonate
CID 139842266
4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid
CID 88780648
N-methyl-N-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26558363
ethyl 4-[[(2,6-dichlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 46371274
benzyl(methyl)azanium;3-nitrobenzenesulfonate
CID 88506764
[4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate
CID 43017390
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 2623655
lithium 3-ethoxycarbonylbenzenesulfonate
CID 161286233

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate?
The IUPAC name of 2-(4-chlorobenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate (CID 19774303) is 2-(4-chlorobenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate.
What is the SMILES notation for 2-(4-chlorobenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate?
The canonical SMILES for 2-(4-chlorobenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate is Cc1ccccc1C[NH+](CCOC(=O)c1ccc(Cl)cc1)Cc1ccccc1C.O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1.
What is the InChIKey of 2-(4-chlorobenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate?
The InChIKey is UAKXJXGLGNGPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO2.C6H5NO5S/c1-19-7-3-5-9-22(19)17-27(18-23-10-6-4-8-20(23)2)15-16-29-25(28)21-11-13-24(26)14-12-21;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h3-14H,15-18H2,1-2H3;1-4H,(H,10,11,12).
What are the key properties of 2-(4-chlorobenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate?
2-(4-chlorobenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate has a molecular weight of 611.12 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate is sourced from PubChem (CID 19774303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).