3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]azaniumyl]propyl-dimethylazanium

C15H24N2O4+2 — CID 7658031

IUPAC3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]azaniumyl]propyl-dimethylazanium
SMILESCOc1ccc2c(c1OC)C(=O)O[C@H]2[NH2+]CCC[NH+](C)C
InChIInChI=1S/C15H22N2O4/c1-17(2)9-5-8-16-14-10-6-7-11(19-3)13(20-4)12(10)15(18)21-14/h6-7,14,16H,5,8-9H2,1-4H3/p+2/t14-/m1/s1
InChIKeyCYONXCWAEQTJIM-CQSZACIVSA-P
MW296.37 g/mol
LogP-1.03
Rot. Bonds7

About 3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]azaniumyl]propyl-dimethylazanium

3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]azaniumyl]propyl-dimethylazanium (PubChem CID 7658031) has the molecular formula C15H24N2O4+2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]azaniumyl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]azaniumyl]propyl-dimethylazanium
PubChem CID7658031
Molecular FormulaC15H24N2O4+2
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]azaniumyl]propyl-dimethylazanium
SMILESCOc1ccc2c(c1OC)C(=O)O[C@H]2[NH2+]CCC[NH+](C)C
InChIInChI=1S/C15H22N2O4/c1-17(2)9-5-8-16-14-10-6-7-11(19-3)13(20-4)12(10)15(18)21-14/h6-7,14,16H,5,8-9H2,1-4H3/p+2/t14-/m1/s1
InChIKeyCYONXCWAEQTJIM-CQSZACIVSA-P
XLogP-1.03
TPSA65.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]azaniumyl]propyl-dimethylazanium
CID 7658028
[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-(2-phenylethyl)azanium
CID 7657828
3-hydroxy-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3478799
(3R)-3,6,7-trimethoxy-3H-2-benzofuran-1-one
CID 692411
(3S)-6,7-dimethoxy-3-propoxy-3H-2-benzofuran-1-one
CID 2057012
(3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one
CID 928822
3-anilino-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2849172
(3R)-6,7-dimethoxy-3-propoxy-3H-2-benzofuran-1-one
CID 2057011
3-(butylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 4763424
(3R)-3-[4-(diethylamino)anilino]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7574660
3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3627460
3-[4-(dimethylamino)phenyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3872711

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]azaniumyl]propyl-dimethylazanium?
The IUPAC name of 3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]azaniumyl]propyl-dimethylazanium (CID 7658031) is 3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]azaniumyl]propyl-dimethylazanium.
What is the SMILES notation for 3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]azaniumyl]propyl-dimethylazanium?
The canonical SMILES for 3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]azaniumyl]propyl-dimethylazanium is COc1ccc2c(c1OC)C(=O)O[C@H]2[NH2+]CCC[NH+](C)C.
What is the InChIKey of 3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]azaniumyl]propyl-dimethylazanium?
The InChIKey is CYONXCWAEQTJIM-CQSZACIVSA-P. The full InChI is InChI=1S/C15H22N2O4/c1-17(2)9-5-8-16-14-10-6-7-11(19-3)13(20-4)12(10)15(18)21-14/h6-7,14,16H,5,8-9H2,1-4H3/p+2/t14-/m1/s1.
What are the key properties of 3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]azaniumyl]propyl-dimethylazanium?
3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]azaniumyl]propyl-dimethylazanium has a molecular weight of 296.37 g/mol, XLogP of -1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]azaniumyl]propyl-dimethylazanium is sourced from PubChem (CID 7658031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).