N-[1-(6-chloropyridine-3-carbonyl)-3-[4-[3-(6-chloropyridine-3-carbonyl)-2-nitroiminoimidazolidin-1-yl]but-2-ynyl]imidazolidin-2-ylidene]nitramide

C22H18Cl2N10O6 — CID 173162785

About N-[1-(6-chloropyridine-3-carbonyl)-3-[4-[3-(6-chloropyridine-3-carbonyl)-2-nitroiminoimidazolidin-1-yl]but-2-ynyl]imidazolidin-2-ylidene]nitramide

N-[1-(6-chloropyridine-3-carbonyl)-3-[4-[3-(6-chloropyridine-3-carbonyl)-2-nitroiminoimidazolidin-1-yl]but-2-ynyl]imidazolidin-2-ylidene]nitramide (PubChem CID 173162785) has the molecular formula C22H18Cl2N10O6 and a molecular weight of 589.36 g/mol. Its IUPAC name is N-[1-(6-chloropyridine-3-carbonyl)-3-[4-[3-(6-chloropyridine-3-carbonyl)-2-nitroiminoimidazolidin-1-yl]but-2-ynyl]imidazolidin-2-ylidene]nitramide.

Molecular Properties

• Compound Name: N-[1-(6-chloropyridine-3-carbonyl)-3-[4-[3-(6-chloropyridine-3-carbonyl)-2-nitroiminoimidazolidin-1-yl]but-2-ynyl]imidazolidin-2-ylidene]nitramide
• PubChem CID: 173162785
• Molecular Formula: C22H18Cl2N10O6
• Molecular Weight: 589.36 g/mol
• Exact Mass: 588.08
• IUPAC Name: N-[1-(6-chloropyridine-3-carbonyl)-3-[4-[3-(6-chloropyridine-3-carbonyl)-2-nitroiminoimidazolidin-1-yl]but-2-ynyl]imidazolidin-2-ylidene]nitramide
• SMILES: O=C(c1ccc(Cl)nc1)N1CCN(CC#CCN2CCN(C(=O)c3ccc(Cl)nc3)C2=N[N+](=O)[O-])C1=N[N+](=O)[O-]
• InChI: InChI=1S/C22H18Cl2N10O6/c23-17-5-3-15(13-25-17)19(35)31-11-9-29(21(31)27-33(37)38)7-1-2-8-30-10-12-32(22(30)28-34(39)40)20(36)16-4-6-18(24)26-14-16/h3-6,13-14H,7-12H2
• InChIKey: BINOKGSAINMODX-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 183.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.36
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-chloropyridine-3-carbonyl)-3-[4-[3-(6-chloropyridine-3-carbonyl)-2-nitroiminoimidazolidin-1-yl]but-2-ynyl]imidazolidin-2-ylidene]nitramide?

The IUPAC name of N-[1-(6-chloropyridine-3-carbonyl)-3-[4-[3-(6-chloropyridine-3-carbonyl)-2-nitroiminoimidazolidin-1-yl]but-2-ynyl]imidazolidin-2-ylidene]nitramide (CID 173162785) is N-[1-(6-chloropyridine-3-carbonyl)-3-[4-[3-(6-chloropyridine-3-carbonyl)-2-nitroiminoimidazolidin-1-yl]but-2-ynyl]imidazolidin-2-ylidene]nitramide.

What is the SMILES notation for N-[1-(6-chloropyridine-3-carbonyl)-3-[4-[3-(6-chloropyridine-3-carbonyl)-2-nitroiminoimidazolidin-1-yl]but-2-ynyl]imidazolidin-2-ylidene]nitramide?

The canonical SMILES for N-[1-(6-chloropyridine-3-carbonyl)-3-[4-[3-(6-chloropyridine-3-carbonyl)-2-nitroiminoimidazolidin-1-yl]but-2-ynyl]imidazolidin-2-ylidene]nitramide is O=C(c1ccc(Cl)nc1)N1CCN(CC#CCN2CCN(C(=O)c3ccc(Cl)nc3)C2=N[N+](=O)[O-])C1=N[N+](=O)[O-].

What is the InChIKey of N-[1-(6-chloropyridine-3-carbonyl)-3-[4-[3-(6-chloropyridine-3-carbonyl)-2-nitroiminoimidazolidin-1-yl]but-2-ynyl]imidazolidin-2-ylidene]nitramide?

The InChIKey is BINOKGSAINMODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N10O6/c23-17-5-3-15(13-25-17)19(35)31-11-9-29(21(31)27-33(37)38)7-1-2-8-30-10-12-32(22(30)28-34(39)40)20(36)16-4-6-18(24)26-14-16/h3-6,13-14H,7-12H2.

What are the key properties of N-[1-(6-chloropyridine-3-carbonyl)-3-[4-[3-(6-chloropyridine-3-carbonyl)-2-nitroiminoimidazolidin-1-yl]but-2-ynyl]imidazolidin-2-ylidene]nitramide?

N-[1-(6-chloropyridine-3-carbonyl)-3-[4-[3-(6-chloropyridine-3-carbonyl)-2-nitroiminoimidazolidin-1-yl]but-2-ynyl]imidazolidin-2-ylidene]nitramide has a molecular weight of 589.36 g/mol, XLogP of 1.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(6-chloropyridine-3-carbonyl)-3-[4-[3-(6-chloropyridine-3-carbonyl)-2-nitroiminoimidazolidin-1-yl]but-2-ynyl]imidazolidin-2-ylidene]nitramide is sourced from PubChem (CID 173162785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).