1-[3-(diethylazaniumyl)propyl]-2-(furan-2-yl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate

C21H26N2O5 — CID 5000159

IUPAC1-[3-(diethylazaniumyl)propyl]-2-(furan-2-yl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate
SMILESCC[NH+](CC)CCCN1C(=O)C([O-])=C(C(=O)c2ccc(C)o2)C1c1ccco1
InChIInChI=1S/C21H26N2O5/c1-4-22(5-2)11-7-12-23-18(15-8-6-13-27-15)17(20(25)21(23)26)19(24)16-10-9-14(3)28-16/h6,8-10,13,18,25H,4-5,7,11-12H2,1-3H3
InChIKeyNZRZOIGCOUYMBN-UHFFFAOYSA-N
MW386.45 g/mol
LogP0.88
Rot. Bonds9

About 1-[3-(diethylazaniumyl)propyl]-2-(furan-2-yl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate

1-[3-(diethylazaniumyl)propyl]-2-(furan-2-yl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate (PubChem CID 5000159) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-[3-(diethylazaniumyl)propyl]-2-(furan-2-yl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate.

Molecular Properties

Compound Name1-[3-(diethylazaniumyl)propyl]-2-(furan-2-yl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate
PubChem CID5000159
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name1-[3-(diethylazaniumyl)propyl]-2-(furan-2-yl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate
SMILESCC[NH+](CC)CCCN1C(=O)C([O-])=C(C(=O)c2ccc(C)o2)C1c1ccco1
InChIInChI=1S/C21H26N2O5/c1-4-22(5-2)11-7-12-23-18(15-8-6-13-27-15)17(20(25)21(23)26)19(24)16-10-9-14(3)28-16/h6,8-10,13,18,25H,4-5,7,11-12H2,1-3H3
InChIKeyNZRZOIGCOUYMBN-UHFFFAOYSA-N
XLogP0.88
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylazaniumyl)propyl]-2-(furan-2-yl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate?
The IUPAC name of 1-[3-(diethylazaniumyl)propyl]-2-(furan-2-yl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate (CID 5000159) is 1-[3-(diethylazaniumyl)propyl]-2-(furan-2-yl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate.
What is the SMILES notation for 1-[3-(diethylazaniumyl)propyl]-2-(furan-2-yl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate?
The canonical SMILES for 1-[3-(diethylazaniumyl)propyl]-2-(furan-2-yl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate is CC[NH+](CC)CCCN1C(=O)C([O-])=C(C(=O)c2ccc(C)o2)C1c1ccco1.
What is the InChIKey of 1-[3-(diethylazaniumyl)propyl]-2-(furan-2-yl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate?
The InChIKey is NZRZOIGCOUYMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-4-22(5-2)11-7-12-23-18(15-8-6-13-27-15)17(20(25)21(23)26)19(24)16-10-9-14(3)28-16/h6,8-10,13,18,25H,4-5,7,11-12H2,1-3H3.
What are the key properties of 1-[3-(diethylazaniumyl)propyl]-2-(furan-2-yl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate?
1-[3-(diethylazaniumyl)propyl]-2-(furan-2-yl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate has a molecular weight of 386.45 g/mol, XLogP of 0.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylazaniumyl)propyl]-2-(furan-2-yl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate is sourced from PubChem (CID 5000159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).