2-carboxy-5-methylphenolate;2-carboxyphenolate;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tributylazanium;2,4,5-triphenyl-1H-imidazole;bis(triphenylsulfanium)

C96H108N6O14S5 — CID 161250133

About 2-carboxy-5-methylphenolate;2-carboxyphenolate;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tributylazanium;2,4,5-triphenyl-1H-imidazole;bis(triphenylsulfanium)

2-carboxy-5-methylphenolate;2-carboxyphenolate;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tributylazanium;2,4,5-triphenyl-1H-imidazole;bis(triphenylsulfanium) (PubChem CID 161250133) has the molecular formula C96H108N6O14S5 and a molecular weight of 1730.28 g/mol. Its IUPAC name is 2-carboxy-5-methylphenolate;2-carboxyphenolate;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tributylazanium;2,4,5-triphenyl-1H-imidazole;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 2-carboxy-5-methylphenolate;2-carboxyphenolate;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tributylazanium;2,4,5-triphenyl-1H-imidazole;bis(triphenylsulfanium)
• PubChem CID: 161250133
• Molecular Formula: C96H108N6O14S5
• Molecular Weight: 1730.28 g/mol
• Exact Mass: 1728.65
• IUPAC Name: 2-carboxy-5-methylphenolate;2-carboxyphenolate;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tributylazanium;2,4,5-triphenyl-1H-imidazole;bis(triphenylsulfanium)
• SMILES: CCCC[NH+](CCCC)CCCC.CS(=O)(=O)[N-]S(=O)(=O)CCCS(=O)(=O)N1CCN(C2CCOC2=O)CC1.Cc1ccc(C(=O)O)c([O-])c1.O=C(O)c1ccccc1[O-].c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C21H16N2.2C18H15S.C12H22N3O8S3.C12H27N.C8H8O3.C7H6O3/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-24(17,18)13-25(19,20)9-2-10-26(21,22)15-6-4-14(5-7-15)11-3-8-23-12(11)16;1-4-7-10-13(11-8-5-2)12-9-6-3;1-5-2-3-6(8(10)11)7(9)4-5;8-6-4-2-1-3-5(6)7(9)10/h1-15H,(H,22,23);2*1-15H;11H,2-10H2,1H3;4-12H2,1-3H3;2-4,9H,1H3,(H,10,11);1-4,8H,(H,9,10)/q;2*+1;-1;;;/p-1
• InChIKey: VBDTZYCSTCAJOW-UHFFFAOYSA-M
• XLogP: 16.77
• TPSA: 303.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1730.28
LogP ≤ 5	16.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-5-methylphenolate;2-carboxyphenolate;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tributylazanium;2,4,5-triphenyl-1H-imidazole;bis(triphenylsulfanium)?

The IUPAC name of 2-carboxy-5-methylphenolate;2-carboxyphenolate;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tributylazanium;2,4,5-triphenyl-1H-imidazole;bis(triphenylsulfanium) (CID 161250133) is 2-carboxy-5-methylphenolate;2-carboxyphenolate;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tributylazanium;2,4,5-triphenyl-1H-imidazole;bis(triphenylsulfanium).

What is the SMILES notation for 2-carboxy-5-methylphenolate;2-carboxyphenolate;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tributylazanium;2,4,5-triphenyl-1H-imidazole;bis(triphenylsulfanium)?

The canonical SMILES for 2-carboxy-5-methylphenolate;2-carboxyphenolate;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tributylazanium;2,4,5-triphenyl-1H-imidazole;bis(triphenylsulfanium) is CCCC[NH+](CCCC)CCCC.CS(=O)(=O)[N-]S(=O)(=O)CCCS(=O)(=O)N1CCN(C2CCOC2=O)CC1.Cc1ccc(C(=O)O)c([O-])c1.O=C(O)c1ccccc1[O-].c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-carboxy-5-methylphenolate;2-carboxyphenolate;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tributylazanium;2,4,5-triphenyl-1H-imidazole;bis(triphenylsulfanium)?

The InChIKey is VBDTZYCSTCAJOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H16N2.2C18H15S.C12H22N3O8S3.C12H27N.C8H8O3.C7H6O3/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-24(17,18)13-25(19,20)9-2-10-26(21,22)15-6-4-14(5-7-15)11-3-8-23-12(11)16;1-4-7-10-13(11-8-5-2)12-9-6-3;1-5-2-3-6(8(10)11)7(9)4-5;8-6-4-2-1-3-5(6)7(9)10/h1-15H,(H,22,23);2*1-15H;11H,2-10H2,1H3;4-12H2,1-3H3;2-4,9H,1H3,(H,10,11);1-4,8H,(H,9,10)/q;2*+1;-1;;;/p-1.

What are the key properties of 2-carboxy-5-methylphenolate;2-carboxyphenolate;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tributylazanium;2,4,5-triphenyl-1H-imidazole;bis(triphenylsulfanium)?

2-carboxy-5-methylphenolate;2-carboxyphenolate;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tributylazanium;2,4,5-triphenyl-1H-imidazole;bis(triphenylsulfanium) has a molecular weight of 1730.28 g/mol, XLogP of 16.77, 28 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carboxy-5-methylphenolate;2-carboxyphenolate;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tributylazanium;2,4,5-triphenyl-1H-imidazole;bis(triphenylsulfanium) is sourced from PubChem (CID 161250133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).