3-[(1S)-1-(3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium

C26H31N2O4+ — CID 2144106

About 3-[(1S)-1-(3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium

3-[(1S)-1-(3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium (PubChem CID 2144106) has the molecular formula C26H31N2O4+ and a molecular weight of 435.54 g/mol. Its IUPAC name is 3-[(1S)-1-(3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium.

Molecular Properties

• Compound Name: 3-[(1S)-1-(3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
• PubChem CID: 2144106
• Molecular Formula: C26H31N2O4+
• Molecular Weight: 435.54 g/mol
• Exact Mass: 435.23
• IUPAC Name: 3-[(1S)-1-(3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
• SMILES: CCOc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCC[NH+](C)C)c1
• InChI: InChI=1S/C26H30N2O4/c1-6-31-19-10-7-9-18(15-19)23-22-24(29)20-13-16(2)17(3)14-21(20)32-25(22)26(30)28(23)12-8-11-27(4)5/h7,9-10,13-15,23H,6,8,11-12H2,1-5H3/p+1/t23-/m0/s1
• InChIKey: QXNAVMIBCPMVEE-QHCPKHFHSA-O
• XLogP: 2.89
• TPSA: 64.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.54
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?

The IUPAC name of 3-[(1S)-1-(3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium (CID 2144106) is 3-[(1S)-1-(3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium.

What is the SMILES notation for 3-[(1S)-1-(3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?

The canonical SMILES for 3-[(1S)-1-(3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium is CCOc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCC[NH+](C)C)c1.

What is the InChIKey of 3-[(1S)-1-(3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?

The InChIKey is QXNAVMIBCPMVEE-QHCPKHFHSA-O. The full InChI is InChI=1S/C26H30N2O4/c1-6-31-19-10-7-9-18(15-19)23-22-24(29)20-13-16(2)17(3)14-21(20)32-25(22)26(30)28(23)12-8-11-27(4)5/h7,9-10,13-15,23H,6,8,11-12H2,1-5H3/p+1/t23-/m0/s1.

What are the key properties of 3-[(1S)-1-(3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?

3-[(1S)-1-(3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium has a molecular weight of 435.54 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-(3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium is sourced from PubChem (CID 2144106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).