benzyl-[2-(cyclohexanecarbonyloxy)ethyl]-dimethylazanium;3-nitrobenzenesulfonate

C24H32N2O7S — CID 19774292

IUPACbenzyl-[2-(cyclohexanecarbonyloxy)ethyl]-dimethylazanium;3-nitrobenzenesulfonate
SMILESC[N+](C)(CCOC(=O)C1CCCCC1)Cc1ccccc1.O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1
InChIInChI=1S/C18H28NO2.C6H5NO5S/c1-19(2,15-16-9-5-3-6-10-16)13-14-21-18(20)17-11-7-4-8-12-17;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h3,5-6,9-10,17H,4,7-8,11-15H2,1-2H3;1-4H,(H,10,11,12)/q+1;/p-1
InChIKeyFHIDNVYTWJOWRJ-UHFFFAOYSA-M
MW492.59 g/mol
LogP3.89
Rot. Bonds8

About benzyl-[2-(cyclohexanecarbonyloxy)ethyl]-dimethylazanium;3-nitrobenzenesulfonate

benzyl-[2-(cyclohexanecarbonyloxy)ethyl]-dimethylazanium;3-nitrobenzenesulfonate (PubChem CID 19774292) has the molecular formula C24H32N2O7S and a molecular weight of 492.59 g/mol. Its IUPAC name is benzyl-[2-(cyclohexanecarbonyloxy)ethyl]-dimethylazanium;3-nitrobenzenesulfonate.

Molecular Properties

Compound Namebenzyl-[2-(cyclohexanecarbonyloxy)ethyl]-dimethylazanium;3-nitrobenzenesulfonate
PubChem CID19774292
Molecular FormulaC24H32N2O7S
Molecular Weight492.59 g/mol
Exact Mass492.19
IUPAC Namebenzyl-[2-(cyclohexanecarbonyloxy)ethyl]-dimethylazanium;3-nitrobenzenesulfonate
SMILESC[N+](C)(CCOC(=O)C1CCCCC1)Cc1ccccc1.O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1
InChIInChI=1S/C18H28NO2.C6H5NO5S/c1-19(2,15-16-9-5-3-6-10-16)13-14-21-18(20)17-11-7-4-8-12-17;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h3,5-6,9-10,17H,4,7-8,11-15H2,1-2H3;1-4H,(H,10,11,12)/q+1;/p-1
InChIKeyFHIDNVYTWJOWRJ-UHFFFAOYSA-M
XLogP3.89
TPSA126.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 53.89
H-Bond Donors ≤ 50
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze benzyl-[2-(cyclohexanecarbonyloxy)ethyl]-dimethylazanium;3-nitrobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzoyloxyethyl-[4-[2-benzoyloxyethyl(dimethyl)azaniumyl]phenyl]-dimethylazanium;bis(3-nitrobenzenesulfonate)
CID 19779034
benzyl(methyl)azanium;3-nitrobenzenesulfonate
CID 88506764
silver 3-nitrobenzenesulfonate
CID 139842266
(3-nitrophenyl)methyl (3R)-1-ethylsulfonylpiperidine-3-carboxylate
CID 94434618
N-cycloheptyl-3-nitrobenzenesulfonamide
CID 19203727
N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid
CID 17367766
benzyl-dimethyl-[2-(3-nitroanilino)-2-oxoethyl]azanium bromide
CID 45371036
methyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115279194
methyl (2R)-1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833827
(2S)-2-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 40597330
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-cyclohexylacetamide
CID 1106221
[2-(3-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate
CID 23742110

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-(cyclohexanecarbonyloxy)ethyl]-dimethylazanium;3-nitrobenzenesulfonate?
The IUPAC name of benzyl-[2-(cyclohexanecarbonyloxy)ethyl]-dimethylazanium;3-nitrobenzenesulfonate (CID 19774292) is benzyl-[2-(cyclohexanecarbonyloxy)ethyl]-dimethylazanium;3-nitrobenzenesulfonate.
What is the SMILES notation for benzyl-[2-(cyclohexanecarbonyloxy)ethyl]-dimethylazanium;3-nitrobenzenesulfonate?
The canonical SMILES for benzyl-[2-(cyclohexanecarbonyloxy)ethyl]-dimethylazanium;3-nitrobenzenesulfonate is C[N+](C)(CCOC(=O)C1CCCCC1)Cc1ccccc1.O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1.
What is the InChIKey of benzyl-[2-(cyclohexanecarbonyloxy)ethyl]-dimethylazanium;3-nitrobenzenesulfonate?
The InChIKey is FHIDNVYTWJOWRJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H28NO2.C6H5NO5S/c1-19(2,15-16-9-5-3-6-10-16)13-14-21-18(20)17-11-7-4-8-12-17;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h3,5-6,9-10,17H,4,7-8,11-15H2,1-2H3;1-4H,(H,10,11,12)/q+1;/p-1.
What are the key properties of benzyl-[2-(cyclohexanecarbonyloxy)ethyl]-dimethylazanium;3-nitrobenzenesulfonate?
benzyl-[2-(cyclohexanecarbonyloxy)ethyl]-dimethylazanium;3-nitrobenzenesulfonate has a molecular weight of 492.59 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-(cyclohexanecarbonyloxy)ethyl]-dimethylazanium;3-nitrobenzenesulfonate is sourced from PubChem (CID 19774292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).