7,8-dichloro-10-ethyl-1-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazole iodide

C25H26Cl2IN3O2 — CID 173081367

About 7,8-dichloro-10-ethyl-1-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazole iodide

7,8-dichloro-10-ethyl-1-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazole iodide (PubChem CID 173081367) has the molecular formula C25H26Cl2IN3O2 and a molecular weight of 598.31 g/mol. Its IUPAC name is 7,8-dichloro-10-ethyl-1-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazole iodide.

Molecular Properties

• Compound Name: 7,8-dichloro-10-ethyl-1-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazole iodide
• PubChem CID: 173081367
• Molecular Formula: C25H26Cl2IN3O2
• Molecular Weight: 598.31 g/mol
• Exact Mass: 597.04
• IUPAC Name: 7,8-dichloro-10-ethyl-1-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazole iodide
• SMILES: CCN1C2=C(C=Cc3oc4cc(C)c(C)cc4[n+]3CC)OCCN2c2cc(Cl)c(Cl)cc21.[I-]
• InChI: InChI=1S/C25H26Cl2N3O2.HI/c1-5-28-21-11-15(3)16(4)12-23(21)32-24(28)8-7-22-25-29(6-2)19-13-17(26)18(27)14-20(19)30(25)9-10-31-22;/h7-8,11-14H,5-6,9-10H2,1-4H3;1H/q+1;/p-1
• InChIKey: NFOQCCAEQHPXBP-UHFFFAOYSA-M
• XLogP: 3.23
• TPSA: 32.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.31
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-10-ethyl-1-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazole iodide?

The IUPAC name of 7,8-dichloro-10-ethyl-1-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazole iodide (CID 173081367) is 7,8-dichloro-10-ethyl-1-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazole iodide.

What is the SMILES notation for 7,8-dichloro-10-ethyl-1-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazole iodide?

The canonical SMILES for 7,8-dichloro-10-ethyl-1-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazole iodide is CCN1C2=C(C=Cc3oc4cc(C)c(C)cc4[n+]3CC)OCCN2c2cc(Cl)c(Cl)cc21.[I-].

What is the InChIKey of 7,8-dichloro-10-ethyl-1-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazole iodide?

The InChIKey is NFOQCCAEQHPXBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H26Cl2N3O2.HI/c1-5-28-21-11-15(3)16(4)12-23(21)32-24(28)8-7-22-25-29(6-2)19-13-17(26)18(27)14-20(19)30(25)9-10-31-22;/h7-8,11-14H,5-6,9-10H2,1-4H3;1H/q+1;/p-1.

What are the key properties of 7,8-dichloro-10-ethyl-1-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazole iodide?

7,8-dichloro-10-ethyl-1-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazole iodide has a molecular weight of 598.31 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,8-dichloro-10-ethyl-1-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazole iodide is sourced from PubChem (CID 173081367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).