4-N-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2-nitrobenzene-1,4-diamine;tris(molecular iodine);chloride

C12H17ClI6N5O2- — CID 162300002

About 4-N-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2-nitrobenzene-1,4-diamine;tris(molecular iodine);chloride

4-N-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2-nitrobenzene-1,4-diamine;tris(molecular iodine);chloride (PubChem CID 162300002) has the molecular formula C12H17ClI6N5O2- and a molecular weight of 1060.18 g/mol. Its IUPAC name is 4-N-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2-nitrobenzene-1,4-diamine;tris(molecular iodine);chloride.

Molecular Properties

• Compound Name: 4-N-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2-nitrobenzene-1,4-diamine;tris(molecular iodine);chloride
• PubChem CID: 162300002
• Molecular Formula: C12H17ClI6N5O2-
• Molecular Weight: 1060.18 g/mol
• Exact Mass: 1059.53
• IUPAC Name: 4-N-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2-nitrobenzene-1,4-diamine;tris(molecular iodine);chloride
• SMILES: CN1C=CN(CCNc2ccc(N)c([N+](=O)[O-])c2)C1.II.II.II.[Cl-]
• InChI: InChI=1S/C12H17N5O2.ClH.3I2/c1-15-6-7-16(9-15)5-4-14-10-2-3-11(13)12(8-10)17(18)19;;3*1-2/h2-3,6-8,14H,4-5,9,13H2,1H3;1H;;;/p-1
• InChIKey: AWUGHVXJEAPECS-UHFFFAOYSA-M
• XLogP: 3.58
• TPSA: 87.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1060.18
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2-nitrobenzene-1,4-diamine;tris(molecular iodine);chloride?

The IUPAC name of 4-N-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2-nitrobenzene-1,4-diamine;tris(molecular iodine);chloride (CID 162300002) is 4-N-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2-nitrobenzene-1,4-diamine;tris(molecular iodine);chloride.

What is the SMILES notation for 4-N-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2-nitrobenzene-1,4-diamine;tris(molecular iodine);chloride?

The canonical SMILES for 4-N-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2-nitrobenzene-1,4-diamine;tris(molecular iodine);chloride is CN1C=CN(CCNc2ccc(N)c([N+](=O)[O-])c2)C1.II.II.II.[Cl-].

What is the InChIKey of 4-N-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2-nitrobenzene-1,4-diamine;tris(molecular iodine);chloride?

The InChIKey is AWUGHVXJEAPECS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17N5O2.ClH.3I2/c1-15-6-7-16(9-15)5-4-14-10-2-3-11(13)12(8-10)17(18)19;;3*1-2/h2-3,6-8,14H,4-5,9,13H2,1H3;1H;;;/p-1.

What are the key properties of 4-N-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2-nitrobenzene-1,4-diamine;tris(molecular iodine);chloride?

4-N-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2-nitrobenzene-1,4-diamine;tris(molecular iodine);chloride has a molecular weight of 1060.18 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2-nitrobenzene-1,4-diamine;tris(molecular iodine);chloride is sourced from PubChem (CID 162300002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).