2-(5-carboxyfuran-2-yl)-6-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenolate;bis(2-hydroxyethyl(trimethyl)azanium)

C35H49N6O7+ — CID 172839738

IUPAC2-(5-carboxyfuran-2-yl)-6-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenolate;bis(2-hydroxyethyl(trimethyl)azanium)
SMILESC[N+](C)(C)CCO.C[N+](C)(C)CCO.Cc1[nH]n(-c2ccc3c(c2)CCCC3)c(=O)c1/N=N/c1cccc(-c2ccc(C(=O)O)o2)c1[O-]
InChIInChI=1S/C25H22N4O5.2C5H14NO/c1-14-22(24(31)29(28-14)17-10-9-15-5-2-3-6-16(15)13-17)27-26-19-8-4-7-18(23(19)30)20-11-12-21(34-20)25(32)33;2*1-6(2,3)4-5-7/h4,7-13,28,30H,2-3,5-6H2,1H3,(H,32,33);2*7H,4-5H2,1-3H3/q;2*+1/p-1/b27-26+;;
InChIKeyGVMKILSQWUNNPF-YOYNBWDYSA-M
MW665.81 g/mol
LogP4.17
Rot. Bonds9

About 2-(5-carboxyfuran-2-yl)-6-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenolate;bis(2-hydroxyethyl(trimethyl)azanium)

2-(5-carboxyfuran-2-yl)-6-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenolate;bis(2-hydroxyethyl(trimethyl)azanium) (PubChem CID 172839738) has the molecular formula C35H49N6O7+ and a molecular weight of 665.81 g/mol. Its IUPAC name is 2-(5-carboxyfuran-2-yl)-6-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenolate;bis(2-hydroxyethyl(trimethyl)azanium).

Molecular Properties

Compound Name2-(5-carboxyfuran-2-yl)-6-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenolate;bis(2-hydroxyethyl(trimethyl)azanium)
PubChem CID172839738
Molecular FormulaC35H49N6O7+
Molecular Weight665.81 g/mol
Exact Mass665.37
IUPAC Name2-(5-carboxyfuran-2-yl)-6-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenolate;bis(2-hydroxyethyl(trimethyl)azanium)
SMILESC[N+](C)(C)CCO.C[N+](C)(C)CCO.Cc1[nH]n(-c2ccc3c(c2)CCCC3)c(=O)c1/N=N/c1cccc(-c2ccc(C(=O)O)o2)c1[O-]
InChIInChI=1S/C25H22N4O5.2C5H14NO/c1-14-22(24(31)29(28-14)17-10-9-15-5-2-3-6-16(15)13-17)27-26-19-8-4-7-18(23(19)30)20-11-12-21(34-20)25(32)33;2*1-6(2,3)4-5-7/h4,7-13,28,30H,2-3,5-6H2,1H3,(H,32,33);2*7H,4-5H2,1-3H3/q;2*+1/p-1/b27-26+;;
InChIKeyGVMKILSQWUNNPF-YOYNBWDYSA-M
XLogP4.17
TPSA176.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.81
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-carboxyfuran-2-yl)-6-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenolate;bis(2-hydroxyethyl(trimethyl)azanium)?
The IUPAC name of 2-(5-carboxyfuran-2-yl)-6-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenolate;bis(2-hydroxyethyl(trimethyl)azanium) (CID 172839738) is 2-(5-carboxyfuran-2-yl)-6-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenolate;bis(2-hydroxyethyl(trimethyl)azanium).
What is the SMILES notation for 2-(5-carboxyfuran-2-yl)-6-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenolate;bis(2-hydroxyethyl(trimethyl)azanium)?
The canonical SMILES for 2-(5-carboxyfuran-2-yl)-6-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenolate;bis(2-hydroxyethyl(trimethyl)azanium) is C[N+](C)(C)CCO.C[N+](C)(C)CCO.Cc1[nH]n(-c2ccc3c(c2)CCCC3)c(=O)c1/N=N/c1cccc(-c2ccc(C(=O)O)o2)c1[O-].
What is the InChIKey of 2-(5-carboxyfuran-2-yl)-6-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenolate;bis(2-hydroxyethyl(trimethyl)azanium)?
The InChIKey is GVMKILSQWUNNPF-YOYNBWDYSA-M. The full InChI is InChI=1S/C25H22N4O5.2C5H14NO/c1-14-22(24(31)29(28-14)17-10-9-15-5-2-3-6-16(15)13-17)27-26-19-8-4-7-18(23(19)30)20-11-12-21(34-20)25(32)33;2*1-6(2,3)4-5-7/h4,7-13,28,30H,2-3,5-6H2,1H3,(H,32,33);2*7H,4-5H2,1-3H3/q;2*+1/p-1/b27-26+;;.
What are the key properties of 2-(5-carboxyfuran-2-yl)-6-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenolate;bis(2-hydroxyethyl(trimethyl)azanium)?
2-(5-carboxyfuran-2-yl)-6-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenolate;bis(2-hydroxyethyl(trimethyl)azanium) has a molecular weight of 665.81 g/mol, XLogP of 4.17, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carboxyfuran-2-yl)-6-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenolate;bis(2-hydroxyethyl(trimethyl)azanium) is sourced from PubChem (CID 172839738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).