4-[(1,3-dimethyl-1H-benzimidazole-1,3-diium-2-yl)diazenyl]-N,N-dimethyl-3-nitroaniline

C17H20N6O2+2 — CID 155619030

IUPAC4-[(1,3-dimethyl-1H-benzimidazole-1,3-diium-2-yl)diazenyl]-N,N-dimethyl-3-nitroaniline
SMILESCN(C)c1ccc(/N=N/C2=[N+](C)c3ccccc3[NH+]2C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N6O2/c1-20(2)12-9-10-13(16(11-12)23(24)25)18-19-17-21(3)14-7-5-6-8-15(14)22(17)4/h5-11H,1-4H3/q+1/p+1
InChIKeyYBCORWHTSHYOCV-UHFFFAOYSA-O
MW340.39 g/mol
LogP2.23
Rot. Bonds3

About 4-[(1,3-dimethyl-1H-benzimidazole-1,3-diium-2-yl)diazenyl]-N,N-dimethyl-3-nitroaniline

4-[(1,3-dimethyl-1H-benzimidazole-1,3-diium-2-yl)diazenyl]-N,N-dimethyl-3-nitroaniline (PubChem CID 155619030) has the molecular formula C17H20N6O2+2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 4-[(1,3-dimethyl-1H-benzimidazole-1,3-diium-2-yl)diazenyl]-N,N-dimethyl-3-nitroaniline.

Molecular Properties

Compound Name4-[(1,3-dimethyl-1H-benzimidazole-1,3-diium-2-yl)diazenyl]-N,N-dimethyl-3-nitroaniline
PubChem CID155619030
Molecular FormulaC17H20N6O2+2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name4-[(1,3-dimethyl-1H-benzimidazole-1,3-diium-2-yl)diazenyl]-N,N-dimethyl-3-nitroaniline
SMILESCN(C)c1ccc(/N=N/C2=[N+](C)c3ccccc3[NH+]2C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N6O2/c1-20(2)12-9-10-13(16(11-12)23(24)25)18-19-17-21(3)14-7-5-6-8-15(14)22(17)4/h5-11H,1-4H3/q+1/p+1
InChIKeyYBCORWHTSHYOCV-UHFFFAOYSA-O
XLogP2.23
TPSA78.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethyl-1H-benzimidazole-1,3-diium-2-yl)diazenyl]-N,N-dimethyl-3-nitroaniline?
The IUPAC name of 4-[(1,3-dimethyl-1H-benzimidazole-1,3-diium-2-yl)diazenyl]-N,N-dimethyl-3-nitroaniline (CID 155619030) is 4-[(1,3-dimethyl-1H-benzimidazole-1,3-diium-2-yl)diazenyl]-N,N-dimethyl-3-nitroaniline.
What is the SMILES notation for 4-[(1,3-dimethyl-1H-benzimidazole-1,3-diium-2-yl)diazenyl]-N,N-dimethyl-3-nitroaniline?
The canonical SMILES for 4-[(1,3-dimethyl-1H-benzimidazole-1,3-diium-2-yl)diazenyl]-N,N-dimethyl-3-nitroaniline is CN(C)c1ccc(/N=N/C2=[N+](C)c3ccccc3[NH+]2C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(1,3-dimethyl-1H-benzimidazole-1,3-diium-2-yl)diazenyl]-N,N-dimethyl-3-nitroaniline?
The InChIKey is YBCORWHTSHYOCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N6O2/c1-20(2)12-9-10-13(16(11-12)23(24)25)18-19-17-21(3)14-7-5-6-8-15(14)22(17)4/h5-11H,1-4H3/q+1/p+1.
What are the key properties of 4-[(1,3-dimethyl-1H-benzimidazole-1,3-diium-2-yl)diazenyl]-N,N-dimethyl-3-nitroaniline?
4-[(1,3-dimethyl-1H-benzimidazole-1,3-diium-2-yl)diazenyl]-N,N-dimethyl-3-nitroaniline has a molecular weight of 340.39 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethyl-1H-benzimidazole-1,3-diium-2-yl)diazenyl]-N,N-dimethyl-3-nitroaniline is sourced from PubChem (CID 155619030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).