1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethanone

C19H26N3O2+ — CID 8973334

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethanone (PubChem CID 8973334) has the molecular formula C19H26N3O2+ and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethanone
• PubChem CID: 8973334
• Molecular Formula: C19H26N3O2+
• Molecular Weight: 328.44 g/mol
• Exact Mass: 328.20
• IUPAC Name: 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethanone
• SMILES: CC(=O)c1c(C)[nH]c(C(=O)C[NH+]2CCC[C@@H]2c2cccn2C)c1C
• InChI: InChI=1S/C19H25N3O2/c1-12-18(14(3)23)13(2)20-19(12)17(24)11-22-10-6-8-16(22)15-7-5-9-21(15)4/h5,7,9,16,20H,6,8,10-11H2,1-4H3/p+1/t16-/m1/s1
• InChIKey: KLYXPRIKVSGWBH-MRXNPFEDSA-O
• XLogP: 1.78
• TPSA: 59.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	328.44
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethanone?

The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethanone (CID 8973334) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethanone.

What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethanone?

The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)C[NH+]2CCC[C@@H]2c2cccn2C)c1C.

What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethanone?

The InChIKey is KLYXPRIKVSGWBH-MRXNPFEDSA-O. The full InChI is InChI=1S/C19H25N3O2/c1-12-18(14(3)23)13(2)20-19(12)17(24)11-22-10-6-8-16(22)15-7-5-9-21(15)4/h5,7,9,16,20H,6,8,10-11H2,1-4H3/p+1/t16-/m1/s1.

What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethanone?

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethanone has a molecular weight of 328.44 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethanone is sourced from PubChem (CID 8973334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).