2-chloro-3-nitroquinoline;1-methylquinolin-1-ium-2,3-diamine;1-oxidoquinolin-1-ium;quinoline;quinoline-2,3-diamine;iodide

C46H40ClIN10O3 — CID 158167709

About 2-chloro-3-nitroquinoline;1-methylquinolin-1-ium-2,3-diamine;1-oxidoquinolin-1-ium;quinoline;quinoline-2,3-diamine;iodide

2-chloro-3-nitroquinoline;1-methylquinolin-1-ium-2,3-diamine;1-oxidoquinolin-1-ium;quinoline;quinoline-2,3-diamine;iodide (PubChem CID 158167709) has the molecular formula C46H40ClIN10O3 and a molecular weight of 943.25 g/mol. Its IUPAC name is 2-chloro-3-nitroquinoline;1-methylquinolin-1-ium-2,3-diamine;1-oxidoquinolin-1-ium;quinoline;quinoline-2,3-diamine;iodide.

Molecular Properties

• Compound Name: 2-chloro-3-nitroquinoline;1-methylquinolin-1-ium-2,3-diamine;1-oxidoquinolin-1-ium;quinoline;quinoline-2,3-diamine;iodide
• PubChem CID: 158167709
• Molecular Formula: C46H40ClIN10O3
• Molecular Weight: 943.25 g/mol
• Exact Mass: 942.20
• IUPAC Name: 2-chloro-3-nitroquinoline;1-methylquinolin-1-ium-2,3-diamine;1-oxidoquinolin-1-ium;quinoline;quinoline-2,3-diamine;iodide
• SMILES: C[n+]1c(N)c(N)cc2ccccc21.Nc1cc2ccccc2nc1N.O=[N+]([O-])c1cc2ccccc2nc1Cl.[I-].[O-][n+]1cccc2ccccc21.c1ccc2ncccc2c1
• InChI: InChI=1S/C10H11N3.C9H5ClN2O2.C9H9N3.C9H7NO.C9H7N.HI/c1-13-9-5-3-2-4-7(9)6-8(11)10(13)12;10-9-8(12(13)14)5-6-3-1-2-4-7(6)11-9;10-7-5-6-3-1-2-4-8(6)12-9(7)11;11-10-7-3-5-8-4-1-2-6-9(8)10;1-2-6-9-8(4-1)5-3-7-10-9;/h2-6,12H,11H2,1H3;1-5H;1-5H,10H2,(H2,11,12);1-7H;1-7H;1H
• InChIKey: CWFMONUQDCZSBR-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 216.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.25
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-nitroquinoline;1-methylquinolin-1-ium-2,3-diamine;1-oxidoquinolin-1-ium;quinoline;quinoline-2,3-diamine;iodide?

The IUPAC name of 2-chloro-3-nitroquinoline;1-methylquinolin-1-ium-2,3-diamine;1-oxidoquinolin-1-ium;quinoline;quinoline-2,3-diamine;iodide (CID 158167709) is 2-chloro-3-nitroquinoline;1-methylquinolin-1-ium-2,3-diamine;1-oxidoquinolin-1-ium;quinoline;quinoline-2,3-diamine;iodide.

What is the SMILES notation for 2-chloro-3-nitroquinoline;1-methylquinolin-1-ium-2,3-diamine;1-oxidoquinolin-1-ium;quinoline;quinoline-2,3-diamine;iodide?

The canonical SMILES for 2-chloro-3-nitroquinoline;1-methylquinolin-1-ium-2,3-diamine;1-oxidoquinolin-1-ium;quinoline;quinoline-2,3-diamine;iodide is C[n+]1c(N)c(N)cc2ccccc21.Nc1cc2ccccc2nc1N.O=[N+]([O-])c1cc2ccccc2nc1Cl.[I-].[O-][n+]1cccc2ccccc21.c1ccc2ncccc2c1.

What is the InChIKey of 2-chloro-3-nitroquinoline;1-methylquinolin-1-ium-2,3-diamine;1-oxidoquinolin-1-ium;quinoline;quinoline-2,3-diamine;iodide?

The InChIKey is CWFMONUQDCZSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3.C9H5ClN2O2.C9H9N3.C9H7NO.C9H7N.HI/c1-13-9-5-3-2-4-7(9)6-8(11)10(13)12;10-9-8(12(13)14)5-6-3-1-2-4-7(6)11-9;10-7-5-6-3-1-2-4-8(6)12-9(7)11;11-10-7-3-5-8-4-1-2-6-9(8)10;1-2-6-9-8(4-1)5-3-7-10-9;/h2-6,12H,11H2,1H3;1-5H;1-5H,10H2,(H2,11,12);1-7H;1-7H;1H.

What are the key properties of 2-chloro-3-nitroquinoline;1-methylquinolin-1-ium-2,3-diamine;1-oxidoquinolin-1-ium;quinoline;quinoline-2,3-diamine;iodide?

2-chloro-3-nitroquinoline;1-methylquinolin-1-ium-2,3-diamine;1-oxidoquinolin-1-ium;quinoline;quinoline-2,3-diamine;iodide has a molecular weight of 943.25 g/mol, XLogP of 5.74, 1 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-nitroquinoline;1-methylquinolin-1-ium-2,3-diamine;1-oxidoquinolin-1-ium;quinoline;quinoline-2,3-diamine;iodide is sourced from PubChem (CID 158167709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).