2-(2-ethylhexanoyloxy)ethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate

C32H42N2O7S — CID 19774314

IUPAC2-(2-ethylhexanoyloxy)ethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate
SMILESCCCCC(CC)C(=O)OCC[NH+](Cc1ccccc1C)Cc1ccccc1C.O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1
InChIInChI=1S/C26H37NO2.C6H5NO5S/c1-5-7-14-23(6-2)26(28)29-18-17-27(19-24-15-10-8-12-21(24)3)20-25-16-11-9-13-22(25)4;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h8-13,15-16,23H,5-7,14,17-20H2,1-4H3;1-4H,(H,10,11,12)
InChIKeyAAJQGXHHRIPHDY-UHFFFAOYSA-N
MW598.76 g/mol
LogP5.15
Rot. Bonds14

About 2-(2-ethylhexanoyloxy)ethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate

2-(2-ethylhexanoyloxy)ethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate (PubChem CID 19774314) has the molecular formula C32H42N2O7S and a molecular weight of 598.76 g/mol. Its IUPAC name is 2-(2-ethylhexanoyloxy)ethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate.

Molecular Properties

Compound Name2-(2-ethylhexanoyloxy)ethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate
PubChem CID19774314
Molecular FormulaC32H42N2O7S
Molecular Weight598.76 g/mol
Exact Mass598.27
IUPAC Name2-(2-ethylhexanoyloxy)ethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate
SMILESCCCCC(CC)C(=O)OCC[NH+](Cc1ccccc1C)Cc1ccccc1C.O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1
InChIInChI=1S/C26H37NO2.C6H5NO5S/c1-5-7-14-23(6-2)26(28)29-18-17-27(19-24-15-10-8-12-21(24)3)20-25-16-11-9-13-22(25)4;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h8-13,15-16,23H,5-7,14,17-20H2,1-4H3;1-4H,(H,10,11,12)
InChIKeyAAJQGXHHRIPHDY-UHFFFAOYSA-N
XLogP5.15
TPSA131.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.76
LogP ≤ 55.15
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-chlorobenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate
CID 19774303
2-(4-methoxybenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate
CID 19774325
silver 3-nitrobenzenesulfonate
CID 139842266
N-butoxy-3-nitrobenzenesulfonamide
CID 5152388
(4-nitrophenyl) 2-ethylhexanoate
CID 86186278
2-benzoyloxyethyl-[4-[2-benzoyloxyethyl(dimethyl)azaniumyl]phenyl]-dimethylazanium;bis(3-nitrobenzenesulfonate)
CID 19779034
(2S)-2-amino-N-[(3-nitrophenyl)methyl]hexanamide
CID 94460302
methyl 2-[(3-nitrophenyl)sulfonyl-propylamino]acetate
CID 61072138
N'-[2-(2-methylphenoxy)butanoyl]-3-nitrobenzohydrazide
CID 4932128
benzyl(methyl)azanium;3-nitrobenzenesulfonate
CID 88506764
3-nitro-N-octylbenzenesulfonamide
CID 19681347
N-methyl-N-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26558363

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexanoyloxy)ethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate?
The IUPAC name of 2-(2-ethylhexanoyloxy)ethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate (CID 19774314) is 2-(2-ethylhexanoyloxy)ethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate.
What is the SMILES notation for 2-(2-ethylhexanoyloxy)ethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate?
The canonical SMILES for 2-(2-ethylhexanoyloxy)ethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate is CCCCC(CC)C(=O)OCC[NH+](Cc1ccccc1C)Cc1ccccc1C.O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1.
What is the InChIKey of 2-(2-ethylhexanoyloxy)ethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate?
The InChIKey is AAJQGXHHRIPHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO2.C6H5NO5S/c1-5-7-14-23(6-2)26(28)29-18-17-27(19-24-15-10-8-12-21(24)3)20-25-16-11-9-13-22(25)4;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h8-13,15-16,23H,5-7,14,17-20H2,1-4H3;1-4H,(H,10,11,12).
What are the key properties of 2-(2-ethylhexanoyloxy)ethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate?
2-(2-ethylhexanoyloxy)ethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate has a molecular weight of 598.76 g/mol, XLogP of 5.15, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexanoyloxy)ethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate is sourced from PubChem (CID 19774314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).