2-N-cycloheptyl-6-N-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine iodide

C25H39FIN7O — CID 69485022

About 2-N-cycloheptyl-6-N-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine iodide

2-N-cycloheptyl-6-N-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine iodide (PubChem CID 69485022) has the molecular formula C25H39FIN7O and a molecular weight of 599.54 g/mol. Its IUPAC name is 2-N-cycloheptyl-6-N-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine iodide.

Molecular Properties

• Compound Name: 2-N-cycloheptyl-6-N-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine iodide
• PubChem CID: 69485022
• Molecular Formula: C25H39FIN7O
• Molecular Weight: 599.54 g/mol
• Exact Mass: 599.22
• IUPAC Name: 2-N-cycloheptyl-6-N-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine iodide
• SMILES: CC[N+]1(C)CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(NC2CCCCCC2)n1.[I-]
• InChI: InChI=1S/C25H39FN7O.HI/c1-4-33(2)15-9-12-20(33)17-27-23-30-24(28-18-10-7-5-6-8-11-18)32-25(31-23)29-19-13-14-22(34-3)21(26)16-19;/h13-14,16,18,20H,4-12,15,17H2,1-3H3,(H3,27,28,29,30,31,32);1H/q+1;/p-1
• InChIKey: QSDIYQLLJVLNAE-UHFFFAOYSA-M
• XLogP: 1.94
• TPSA: 83.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.54
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-cycloheptyl-6-N-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine iodide?

The IUPAC name of 2-N-cycloheptyl-6-N-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine iodide (CID 69485022) is 2-N-cycloheptyl-6-N-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine iodide.

What is the SMILES notation for 2-N-cycloheptyl-6-N-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine iodide?

The canonical SMILES for 2-N-cycloheptyl-6-N-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine iodide is CC[N+]1(C)CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(NC2CCCCCC2)n1.[I-].

What is the InChIKey of 2-N-cycloheptyl-6-N-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine iodide?

The InChIKey is QSDIYQLLJVLNAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H39FN7O.HI/c1-4-33(2)15-9-12-20(33)17-27-23-30-24(28-18-10-7-5-6-8-11-18)32-25(31-23)29-19-13-14-22(34-3)21(26)16-19;/h13-14,16,18,20H,4-12,15,17H2,1-3H3,(H3,27,28,29,30,31,32);1H/q+1;/p-1.

What are the key properties of 2-N-cycloheptyl-6-N-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine iodide?

2-N-cycloheptyl-6-N-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine iodide has a molecular weight of 599.54 g/mol, XLogP of 1.94, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-cycloheptyl-6-N-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine iodide is sourced from PubChem (CID 69485022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).