trimethyl-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-yl]azanium

C13H20N5O3+ — CID 175375826

IUPACtrimethyl-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-yl]azanium
SMILESCC(CCNc1ccc([N+](=O)[O-])c2nonc12)[N+](C)(C)C
InChIInChI=1S/C13H20N5O3/c1-9(18(2,3)4)7-8-14-10-5-6-11(17(19)20)13-12(10)15-21-16-13/h5-6,9,14H,7-8H2,1-4H3/q+1
InChIKeyZKGDALFWRURCHK-UHFFFAOYSA-N
MW294.34 g/mol
LogP2.03
Rot. Bonds6

About trimethyl-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-yl]azanium

trimethyl-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-yl]azanium (PubChem CID 175375826) has the molecular formula C13H20N5O3+ and a molecular weight of 294.34 g/mol. Its IUPAC name is trimethyl-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-yl]azanium.

Molecular Properties

Compound Nametrimethyl-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-yl]azanium
PubChem CID175375826
Molecular FormulaC13H20N5O3+
Molecular Weight294.34 g/mol
Exact Mass294.16
IUPAC Nametrimethyl-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-yl]azanium
SMILESCC(CCNc1ccc([N+](=O)[O-])c2nonc12)[N+](C)(C)C
InChIInChI=1S/C13H20N5O3/c1-9(18(2,3)4)7-8-14-10-5-6-11(17(19)20)13-12(10)15-21-16-13/h5-6,9,14H,7-8H2,1-4H3/q+1
InChIKeyZKGDALFWRURCHK-UHFFFAOYSA-N
XLogP2.03
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 trimethyl-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-yl]azanium 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

N-(3-methylsulfinylbutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115715813
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
N-(2-methoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395012
N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43591237
N-(2-methylsulfinylethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115631520
4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine
CID 60659961
N-(2-methylsulfinylpropyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115764263
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
N-(3,3-dimethylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115685855
1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine
CID 55228961
N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 104705424
4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine
CID 43517302

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-yl]azanium?
The IUPAC name of trimethyl-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-yl]azanium (CID 175375826) is trimethyl-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-yl]azanium.
What is the SMILES notation for trimethyl-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-yl]azanium?
The canonical SMILES for trimethyl-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-yl]azanium is CC(CCNc1ccc([N+](=O)[O-])c2nonc12)[N+](C)(C)C.
What is the InChIKey of trimethyl-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-yl]azanium?
The InChIKey is ZKGDALFWRURCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N5O3/c1-9(18(2,3)4)7-8-14-10-5-6-11(17(19)20)13-12(10)15-21-16-13/h5-6,9,14H,7-8H2,1-4H3/q+1.
What are the key properties of trimethyl-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-yl]azanium?
trimethyl-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-yl]azanium has a molecular weight of 294.34 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-yl]azanium is sourced from PubChem (CID 175375826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).