2-benzoyloxyethyl-[4-[2-benzoyloxyethyl(dimethyl)azaniumyl]phenyl]-dimethylazanium;bis(3-nitrobenzenesulfonate)

C40H42N4O14S2 — CID 19779034

IUPAC2-benzoyloxyethyl-[4-[2-benzoyloxyethyl(dimethyl)azaniumyl]phenyl]-dimethylazanium;bis(3-nitrobenzenesulfonate)
SMILESC[N+](C)(CCOC(=O)c1ccccc1)c1ccc([N+](C)(C)CCOC(=O)c2ccccc2)cc1.O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1.O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1
InChIInChI=1S/C28H34N2O4.2C6H5NO5S/c1-29(2,19-21-33-27(31)23-11-7-5-8-12-23)25-15-17-26(18-16-25)30(3,4)20-22-34-28(32)24-13-9-6-10-14-24;2*8-7(9)5-2-1-3-6(4-5)13(10,11)12/h5-18H,19-22H2,1-4H3;2*1-4H,(H,10,11,12)/q+2;;/p-2
InChIKeyGPCJCLIFQALADM-UHFFFAOYSA-L
MW866.92 g/mol
LogP5.53
Rot. Bonds14

About 2-benzoyloxyethyl-[4-[2-benzoyloxyethyl(dimethyl)azaniumyl]phenyl]-dimethylazanium;bis(3-nitrobenzenesulfonate)

2-benzoyloxyethyl-[4-[2-benzoyloxyethyl(dimethyl)azaniumyl]phenyl]-dimethylazanium;bis(3-nitrobenzenesulfonate) (PubChem CID 19779034) has the molecular formula C40H42N4O14S2 and a molecular weight of 866.92 g/mol. Its IUPAC name is 2-benzoyloxyethyl-[4-[2-benzoyloxyethyl(dimethyl)azaniumyl]phenyl]-dimethylazanium;bis(3-nitrobenzenesulfonate).

Molecular Properties

Compound Name2-benzoyloxyethyl-[4-[2-benzoyloxyethyl(dimethyl)azaniumyl]phenyl]-dimethylazanium;bis(3-nitrobenzenesulfonate)
PubChem CID19779034
Molecular FormulaC40H42N4O14S2
Molecular Weight866.92 g/mol
Exact Mass866.21
IUPAC Name2-benzoyloxyethyl-[4-[2-benzoyloxyethyl(dimethyl)azaniumyl]phenyl]-dimethylazanium;bis(3-nitrobenzenesulfonate)
SMILESC[N+](C)(CCOC(=O)c1ccccc1)c1ccc([N+](C)(C)CCOC(=O)c2ccccc2)cc1.O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1.O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1
InChIInChI=1S/C28H34N2O4.2C6H5NO5S/c1-29(2,19-21-33-27(31)23-11-7-5-8-12-23)25-15-17-26(18-16-25)30(3,4)20-22-34-28(32)24-13-9-6-10-14-24;2*8-7(9)5-2-1-3-6(4-5)13(10,11)12/h5-18H,19-22H2,1-4H3;2*1-4H,(H,10,11,12)/q+2;;/p-2
InChIKeyGPCJCLIFQALADM-UHFFFAOYSA-L
XLogP5.53
TPSA253.28 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.92
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzyl-[2-(cyclohexanecarbonyloxy)ethyl]-dimethylazanium;3-nitrobenzenesulfonate
CID 19774292
silver 3-nitrobenzenesulfonate
CID 139842266
2-(4-chlorobenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate
CID 19774303
1,3-dinitrobenzene;methyl benzoate
CID 174443884
2-(4-methoxybenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate
CID 19774325
benzyl(methyl)azanium;3-nitrobenzenesulfonate
CID 88506764
phenacyl 3-nitrobenzenesulfonate
CID 71336544
2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl benzoate
CID 11522870
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate
CID 17151457
sodium 3-butoxycarbonylbenzenesulfonate
CID 23704490
3-methylbutyl 3-nitrobenzoate
CID 14027693
lithium 3-ethoxycarbonylbenzenesulfonate
CID 161286233

Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxyethyl-[4-[2-benzoyloxyethyl(dimethyl)azaniumyl]phenyl]-dimethylazanium;bis(3-nitrobenzenesulfonate)?
The IUPAC name of 2-benzoyloxyethyl-[4-[2-benzoyloxyethyl(dimethyl)azaniumyl]phenyl]-dimethylazanium;bis(3-nitrobenzenesulfonate) (CID 19779034) is 2-benzoyloxyethyl-[4-[2-benzoyloxyethyl(dimethyl)azaniumyl]phenyl]-dimethylazanium;bis(3-nitrobenzenesulfonate).
What is the SMILES notation for 2-benzoyloxyethyl-[4-[2-benzoyloxyethyl(dimethyl)azaniumyl]phenyl]-dimethylazanium;bis(3-nitrobenzenesulfonate)?
The canonical SMILES for 2-benzoyloxyethyl-[4-[2-benzoyloxyethyl(dimethyl)azaniumyl]phenyl]-dimethylazanium;bis(3-nitrobenzenesulfonate) is C[N+](C)(CCOC(=O)c1ccccc1)c1ccc([N+](C)(C)CCOC(=O)c2ccccc2)cc1.O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1.O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1.
What is the InChIKey of 2-benzoyloxyethyl-[4-[2-benzoyloxyethyl(dimethyl)azaniumyl]phenyl]-dimethylazanium;bis(3-nitrobenzenesulfonate)?
The InChIKey is GPCJCLIFQALADM-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H34N2O4.2C6H5NO5S/c1-29(2,19-21-33-27(31)23-11-7-5-8-12-23)25-15-17-26(18-16-25)30(3,4)20-22-34-28(32)24-13-9-6-10-14-24;2*8-7(9)5-2-1-3-6(4-5)13(10,11)12/h5-18H,19-22H2,1-4H3;2*1-4H,(H,10,11,12)/q+2;;/p-2.
What are the key properties of 2-benzoyloxyethyl-[4-[2-benzoyloxyethyl(dimethyl)azaniumyl]phenyl]-dimethylazanium;bis(3-nitrobenzenesulfonate)?
2-benzoyloxyethyl-[4-[2-benzoyloxyethyl(dimethyl)azaniumyl]phenyl]-dimethylazanium;bis(3-nitrobenzenesulfonate) has a molecular weight of 866.92 g/mol, XLogP of 5.53, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxyethyl-[4-[2-benzoyloxyethyl(dimethyl)azaniumyl]phenyl]-dimethylazanium;bis(3-nitrobenzenesulfonate) is sourced from PubChem (CID 19779034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).