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

C32H34N2O8S — CID 19774325

IUPAC2-(4-methoxybenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate
SMILESCOc1ccc(C(=O)OCC[NH+](Cc2ccccc2C)Cc2ccccc2C)cc1.O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1
InChIInChI=1S/C26H29NO3.C6H5NO5S/c1-20-8-4-6-10-23(20)18-27(19-24-11-7-5-9-21(24)2)16-17-30-26(28)22-12-14-25(29-3)15-13-22;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h4-15H,16-19H2,1-3H3;1-4H,(H,10,11,12)
InChIKeyZJGQUJAFQQIQDQ-UHFFFAOYSA-N
MW606.70 g/mol
LogP4.25
Rot. Bonds11

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

2-(4-methoxybenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate (PubChem CID 19774325) has the molecular formula C32H34N2O8S and a molecular weight of 606.70 g/mol. Its IUPAC name is 2-(4-methoxybenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate.

Molecular Properties

Compound Name2-(4-methoxybenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate
PubChem CID19774325
Molecular FormulaC32H34N2O8S
Molecular Weight606.70 g/mol
Exact Mass606.20
IUPAC Name2-(4-methoxybenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate
SMILESCOc1ccc(C(=O)OCC[NH+](Cc2ccccc2C)Cc2ccccc2C)cc1.O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1
InChIInChI=1S/C26H29NO3.C6H5NO5S/c1-20-8-4-6-10-23(20)18-27(19-24-11-7-5-9-21(24)2)16-17-30-26(28)22-12-14-25(29-3)15-13-22;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h4-15H,16-19H2,1-3H3;1-4H,(H,10,11,12)
InChIKeyZJGQUJAFQQIQDQ-UHFFFAOYSA-N
XLogP4.25
TPSA140.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.70
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-chlorobenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate
CID 19774303
2-(2-ethylhexanoyloxy)ethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate
CID 19774314
ethyl 4-[[(4-methoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 46371574
2-benzoyloxyethyl-[4-[2-benzoyloxyethyl(dimethyl)azaniumyl]phenyl]-dimethylazanium;bis(3-nitrobenzenesulfonate)
CID 19779034
silver 3-nitrobenzenesulfonate
CID 139842266
[4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate
CID 43017390
N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide
CID 2900733
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861707
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861709
N-(4-methoxyphenyl)sulfonyl-3-nitrobenzamide
CID 22007146
2-(4-methoxyphenyl)sulfonyl-1-(3-nitrophenyl)ethanone
CID 70940154
N-methyl-N-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26558363

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxybenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate?
The IUPAC name of 2-(4-methoxybenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate (CID 19774325) is 2-(4-methoxybenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate.
What is the SMILES notation for 2-(4-methoxybenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate?
The canonical SMILES for 2-(4-methoxybenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate is COc1ccc(C(=O)OCC[NH+](Cc2ccccc2C)Cc2ccccc2C)cc1.O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1.
What is the InChIKey of 2-(4-methoxybenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate?
The InChIKey is ZJGQUJAFQQIQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO3.C6H5NO5S/c1-20-8-4-6-10-23(20)18-27(19-24-11-7-5-9-21(24)2)16-17-30-26(28)22-12-14-25(29-3)15-13-22;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h4-15H,16-19H2,1-3H3;1-4H,(H,10,11,12).
What are the key properties of 2-(4-methoxybenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate?
2-(4-methoxybenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate has a molecular weight of 606.70 g/mol, XLogP of 4.25, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate is sourced from PubChem (CID 19774325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).