3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-triethylazanium diiodide

C28H36I2N4 — CID 69205294

About 3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-triethylazanium diiodide

3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-triethylazanium diiodide (PubChem CID 69205294) has the molecular formula C28H36I2N4 and a molecular weight of 682.43 g/mol. Its IUPAC name is 3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-triethylazanium diiodide.

Molecular Properties

• Compound Name: 3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-triethylazanium diiodide
• PubChem CID: 69205294
• Molecular Formula: C28H36I2N4
• Molecular Weight: 682.43 g/mol
• Exact Mass: 682.10
• IUPAC Name: 3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-triethylazanium diiodide
• SMILES: CC[N+](CC)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[I-].[I-]
• InChI: InChI=1S/C28H35N4.2HI/c1-4-32(5-2,6-3)18-10-17-31-27-20-23(30)14-16-25(27)24-15-13-22(29)19-26(24)28(31)21-11-8-7-9-12-21;;/h7-9,11-16,19-20,30H,4-6,10,17-18,29H2,1-3H3;2*1H/q+1;;/p-1
• InChIKey: JZVLVMYGXNSVMS-UHFFFAOYSA-M
• XLogP: -0.61
• TPSA: 55.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.43
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-triethylazanium diiodide?

The IUPAC name of 3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-triethylazanium diiodide (CID 69205294) is 3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-triethylazanium diiodide.

What is the SMILES notation for 3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-triethylazanium diiodide?

The canonical SMILES for 3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-triethylazanium diiodide is CC[N+](CC)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[I-].[I-].

What is the InChIKey of 3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-triethylazanium diiodide?

The InChIKey is JZVLVMYGXNSVMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H35N4.2HI/c1-4-32(5-2,6-3)18-10-17-31-27-20-23(30)14-16-25(27)24-15-13-22(29)19-26(24)28(31)21-11-8-7-9-12-21;;/h7-9,11-16,19-20,30H,4-6,10,17-18,29H2,1-3H3;2*1H/q+1;;/p-1.

What are the key properties of 3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-triethylazanium diiodide?

3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-triethylazanium diiodide has a molecular weight of 682.43 g/mol, XLogP of -0.61, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-triethylazanium diiodide is sourced from PubChem (CID 69205294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).