1-[5-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrol-3-yl]-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-2-methanimidoylbut-2-en-1-amine

C21H32FN4+ — CID 123390425

About 1-[5-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrol-3-yl]-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-2-methanimidoylbut-2-en-1-amine

1-[5-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrol-3-yl]-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-2-methanimidoylbut-2-en-1-amine (PubChem CID 123390425) has the molecular formula C21H32FN4+ and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-[5-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrol-3-yl]-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-2-methanimidoylbut-2-en-1-amine.

Molecular Properties

• Compound Name: 1-[5-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrol-3-yl]-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-2-methanimidoylbut-2-en-1-amine
• PubChem CID: 123390425
• Molecular Formula: C21H32FN4+
• Molecular Weight: 359.51 g/mol
• Exact Mass: 359.26
• IUPAC Name: 1-[5-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrol-3-yl]-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-2-methanimidoylbut-2-en-1-amine
• SMILES: [H]/N=C/C(=CC)C(N)[N+]1=C(C2CC=NC2C2CCC(F)=C(C)C2)CCC1C
• InChI: InChI=1S/C21H32FN4/c1-4-15(12-23)21(24)26-14(3)5-8-19(26)17-9-10-25-20(17)16-6-7-18(22)13(2)11-16/h4,10,12,14,16-17,20-21,23H,5-9,11,24H2,1-3H3/q+1/b15-4?,23-12+
• InChIKey: CCNJDHMKXMDAGI-ORQIWFPMSA-N
• XLogP: 4.01
• TPSA: 65.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.51
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrol-3-yl]-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-2-methanimidoylbut-2-en-1-amine?

The IUPAC name of 1-[5-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrol-3-yl]-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-2-methanimidoylbut-2-en-1-amine (CID 123390425) is 1-[5-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrol-3-yl]-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-2-methanimidoylbut-2-en-1-amine.

What is the SMILES notation for 1-[5-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrol-3-yl]-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-2-methanimidoylbut-2-en-1-amine?

The canonical SMILES for 1-[5-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrol-3-yl]-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-2-methanimidoylbut-2-en-1-amine is [H]/N=C/C(=CC)C(N)[N+]1=C(C2CC=NC2C2CCC(F)=C(C)C2)CCC1C.

What is the InChIKey of 1-[5-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrol-3-yl]-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-2-methanimidoylbut-2-en-1-amine?

The InChIKey is CCNJDHMKXMDAGI-ORQIWFPMSA-N. The full InChI is InChI=1S/C21H32FN4/c1-4-15(12-23)21(24)26-14(3)5-8-19(26)17-9-10-25-20(17)16-6-7-18(22)13(2)11-16/h4,10,12,14,16-17,20-21,23H,5-9,11,24H2,1-3H3/q+1/b15-4?,23-12+.

What are the key properties of 1-[5-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrol-3-yl]-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-2-methanimidoylbut-2-en-1-amine?

1-[5-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrol-3-yl]-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-2-methanimidoylbut-2-en-1-amine has a molecular weight of 359.51 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrol-3-yl]-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-2-methanimidoylbut-2-en-1-amine is sourced from PubChem (CID 123390425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).