(2-methoxy-2-oxoethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-morpholin-4-ium-4-ylethyl)azanium

C22H33N3O4+2 — CID 7493137

About (2-methoxy-2-oxoethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-morpholin-4-ium-4-ylethyl)azanium

(2-methoxy-2-oxoethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-morpholin-4-ium-4-ylethyl)azanium (PubChem CID 7493137) has the molecular formula C22H33N3O4+2 and a molecular weight of 403.52 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-morpholin-4-ium-4-ylethyl)azanium.

Molecular Properties

• Compound Name: (2-methoxy-2-oxoethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-morpholin-4-ium-4-ylethyl)azanium
• PubChem CID: 7493137
• Molecular Formula: C22H33N3O4+2
• Molecular Weight: 403.52 g/mol
• Exact Mass: 403.25
• IUPAC Name: (2-methoxy-2-oxoethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-morpholin-4-ium-4-ylethyl)azanium
• SMILES: COC(=O)C[NH+](CC[NH+]1CCOCC1)Cc1cccn1Cc1cccc(OC)c1
• InChI: InChI=1S/C22H31N3O4/c1-27-21-7-3-5-19(15-21)16-25-8-4-6-20(25)17-24(18-22(26)28-2)10-9-23-11-13-29-14-12-23/h3-8,15H,9-14,16-18H2,1-2H3/p+2
• InChIKey: ISOWJVNHDADPBJ-UHFFFAOYSA-P
• XLogP: -0.98
• TPSA: 58.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.52
LogP ≤ 5	-0.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-morpholin-4-ium-4-ylethyl)azanium?

The IUPAC name of (2-methoxy-2-oxoethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-morpholin-4-ium-4-ylethyl)azanium (CID 7493137) is (2-methoxy-2-oxoethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-morpholin-4-ium-4-ylethyl)azanium.

What is the SMILES notation for (2-methoxy-2-oxoethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-morpholin-4-ium-4-ylethyl)azanium?

The canonical SMILES for (2-methoxy-2-oxoethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-morpholin-4-ium-4-ylethyl)azanium is COC(=O)C[NH+](CC[NH+]1CCOCC1)Cc1cccn1Cc1cccc(OC)c1.

What is the InChIKey of (2-methoxy-2-oxoethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-morpholin-4-ium-4-ylethyl)azanium?

The InChIKey is ISOWJVNHDADPBJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H31N3O4/c1-27-21-7-3-5-19(15-21)16-25-8-4-6-20(25)17-24(18-22(26)28-2)10-9-23-11-13-29-14-12-23/h3-8,15H,9-14,16-18H2,1-2H3/p+2.

What are the key properties of (2-methoxy-2-oxoethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-morpholin-4-ium-4-ylethyl)azanium?

(2-methoxy-2-oxoethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-morpholin-4-ium-4-ylethyl)azanium has a molecular weight of 403.52 g/mol, XLogP of -0.98, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxy-2-oxoethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-morpholin-4-ium-4-ylethyl)azanium is sourced from PubChem (CID 7493137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).