2-nitro-N-[[2,4,6-trimethyl-3,5-bis[[(2-nitrobenzoyl)amino]methyl]phenyl]methyl]benzamide;tetrabutylazanium;nitrate

C49H66N8O12 — CID 139181142

IUPAC2-nitro-N-[[2,4,6-trimethyl-3,5-bis[[(2-nitrobenzoyl)amino]methyl]phenyl]methyl]benzamide;tetrabutylazanium;nitrate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.Cc1c(CNC(=O)c2ccccc2[N+](=O)[O-])c(C)c(CNC(=O)c2ccccc2[N+](=O)[O-])c(C)c1CNC(=O)c1ccccc1[N+](=O)[O-].O=[N+]([O-])[O-]
InChIInChI=1S/C33H30N6O9.C16H36N.NO3/c1-19-25(16-34-31(40)22-10-4-7-13-28(22)37(43)44)20(2)27(18-36-33(42)24-12-6-9-15-30(24)39(47)48)21(3)26(19)17-35-32(41)23-11-5-8-14-29(23)38(45)46;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3)4/h4-15H,16-18H2,1-3H3,(H,34,40)(H,35,41)(H,36,42);5-16H2,1-4H3;/q;+1;-1
InChIKeyJZNYQJVMNURAJF-UHFFFAOYSA-N
MW959.11 g/mol
LogP9.89
Rot. Bonds24

About 2-nitro-N-[[2,4,6-trimethyl-3,5-bis[[(2-nitrobenzoyl)amino]methyl]phenyl]methyl]benzamide;tetrabutylazanium;nitrate

2-nitro-N-[[2,4,6-trimethyl-3,5-bis[[(2-nitrobenzoyl)amino]methyl]phenyl]methyl]benzamide;tetrabutylazanium;nitrate (PubChem CID 139181142) has the molecular formula C49H66N8O12 and a molecular weight of 959.11 g/mol. Its IUPAC name is 2-nitro-N-[[2,4,6-trimethyl-3,5-bis[[(2-nitrobenzoyl)amino]methyl]phenyl]methyl]benzamide;tetrabutylazanium;nitrate.

Molecular Properties

Compound Name2-nitro-N-[[2,4,6-trimethyl-3,5-bis[[(2-nitrobenzoyl)amino]methyl]phenyl]methyl]benzamide;tetrabutylazanium;nitrate
PubChem CID139181142
Molecular FormulaC49H66N8O12
Molecular Weight959.11 g/mol
Exact Mass958.48
IUPAC Name2-nitro-N-[[2,4,6-trimethyl-3,5-bis[[(2-nitrobenzoyl)amino]methyl]phenyl]methyl]benzamide;tetrabutylazanium;nitrate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.Cc1c(CNC(=O)c2ccccc2[N+](=O)[O-])c(C)c(CNC(=O)c2ccccc2[N+](=O)[O-])c(C)c1CNC(=O)c1ccccc1[N+](=O)[O-].O=[N+]([O-])[O-]
InChIInChI=1S/C33H30N6O9.C16H36N.NO3/c1-19-25(16-34-31(40)22-10-4-7-13-28(22)37(43)44)20(2)27(18-36-33(42)24-12-6-9-15-30(24)39(47)48)21(3)26(19)17-35-32(41)23-11-5-8-14-29(23)38(45)46;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3)4/h4-15H,16-18H2,1-3H3,(H,34,40)(H,35,41)(H,36,42);5-16H2,1-4H3;/q;+1;-1
InChIKeyJZNYQJVMNURAJF-UHFFFAOYSA-N
XLogP9.89
TPSA282.92 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.11
LogP ≤ 59.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}

Analyze 2-nitro-N-[[2,4,6-trimethyl-3,5-bis[[(2-nitrobenzoyl)amino]methyl]phenyl]methyl]benzamide;tetrabutylazanium;nitrate 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-methyl-3-nitro-N-nonylbenzamide
CID 4171333
N-[2-(ethylamino)ethyl]-2-nitrobenzamide
CID 62658043
2-hydroxy-3-nitro-N-octylbenzamide
CID 107076295
N-[(2-fluorophenyl)methyl]-2-nitrobenzamide
CID 7924688
N-[3-(diethylamino)propyl]-2-nitrobenzamide
CID 3286089
N-(3-chloropropyl)-2-nitrobenzamide
CID 3113440
N-(3-iodopropyl)-2-nitrobenzamide
CID 114504241
N-(heptylcarbamothioyl)-2-nitrobenzamide
CID 3498577
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
N-[2-(diethylamino)ethyl]-2-nitrobenzamide
CID 15943
2-(ethylamino)-3-nitro-N-pentylbenzamide
CID 115936323
2-amino-3-nitro-N-octylbenzamide
CID 115936915

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[[2,4,6-trimethyl-3,5-bis[[(2-nitrobenzoyl)amino]methyl]phenyl]methyl]benzamide;tetrabutylazanium;nitrate?
The IUPAC name of 2-nitro-N-[[2,4,6-trimethyl-3,5-bis[[(2-nitrobenzoyl)amino]methyl]phenyl]methyl]benzamide;tetrabutylazanium;nitrate (CID 139181142) is 2-nitro-N-[[2,4,6-trimethyl-3,5-bis[[(2-nitrobenzoyl)amino]methyl]phenyl]methyl]benzamide;tetrabutylazanium;nitrate.
What is the SMILES notation for 2-nitro-N-[[2,4,6-trimethyl-3,5-bis[[(2-nitrobenzoyl)amino]methyl]phenyl]methyl]benzamide;tetrabutylazanium;nitrate?
The canonical SMILES for 2-nitro-N-[[2,4,6-trimethyl-3,5-bis[[(2-nitrobenzoyl)amino]methyl]phenyl]methyl]benzamide;tetrabutylazanium;nitrate is CCCC[N+](CCCC)(CCCC)CCCC.Cc1c(CNC(=O)c2ccccc2[N+](=O)[O-])c(C)c(CNC(=O)c2ccccc2[N+](=O)[O-])c(C)c1CNC(=O)c1ccccc1[N+](=O)[O-].O=[N+]([O-])[O-].
What is the InChIKey of 2-nitro-N-[[2,4,6-trimethyl-3,5-bis[[(2-nitrobenzoyl)amino]methyl]phenyl]methyl]benzamide;tetrabutylazanium;nitrate?
The InChIKey is JZNYQJVMNURAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N6O9.C16H36N.NO3/c1-19-25(16-34-31(40)22-10-4-7-13-28(22)37(43)44)20(2)27(18-36-33(42)24-12-6-9-15-30(24)39(47)48)21(3)26(19)17-35-32(41)23-11-5-8-14-29(23)38(45)46;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3)4/h4-15H,16-18H2,1-3H3,(H,34,40)(H,35,41)(H,36,42);5-16H2,1-4H3;/q;+1;-1.
What are the key properties of 2-nitro-N-[[2,4,6-trimethyl-3,5-bis[[(2-nitrobenzoyl)amino]methyl]phenyl]methyl]benzamide;tetrabutylazanium;nitrate?
2-nitro-N-[[2,4,6-trimethyl-3,5-bis[[(2-nitrobenzoyl)amino]methyl]phenyl]methyl]benzamide;tetrabutylazanium;nitrate has a molecular weight of 959.11 g/mol, XLogP of 9.89, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[[2,4,6-trimethyl-3,5-bis[[(2-nitrobenzoyl)amino]methyl]phenyl]methyl]benzamide;tetrabutylazanium;nitrate is sourced from PubChem (CID 139181142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).