[9-[2-[4-(3-carboxypropanoyl)piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium;diethyl-[6-methyl-9-[2-(piperazine-1-carbonyl)phenyl]xanthen-3-ylidene]azanium;[9-[2-[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium;piperazine;tris(2,2,2-trifluoroacetate)

C109H117F9N12O20 — CID 157058188

About [9-[2-[4-(3-carboxypropanoyl)piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium;diethyl-[6-methyl-9-[2-(piperazine-1-carbonyl)phenyl]xanthen-3-ylidene]azanium;[9-[2-[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium;piperazine;tris(2,2,2-trifluoroacetate)

[9-[2-[4-(3-carboxypropanoyl)piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium;diethyl-[6-methyl-9-[2-(piperazine-1-carbonyl)phenyl]xanthen-3-ylidene]azanium;[9-[2-[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium;piperazine;tris(2,2,2-trifluoroacetate) (PubChem CID 157058188) has the molecular formula C109H117F9N12O20 and a molecular weight of 2086.18 g/mol. Its IUPAC name is [9-[2-[4-(3-carboxypropanoyl)piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium;diethyl-[6-methyl-9-[2-(piperazine-1-carbonyl)phenyl]xanthen-3-ylidene]azanium;[9-[2-[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium;piperazine;tris(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: [9-[2-[4-(3-carboxypropanoyl)piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium;diethyl-[6-methyl-9-[2-(piperazine-1-carbonyl)phenyl]xanthen-3-ylidene]azanium;[9-[2-[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium;piperazine;tris(2,2,2-trifluoroacetate)
• PubChem CID: 157058188
• Molecular Formula: C109H117F9N12O20
• Molecular Weight: 2086.18 g/mol
• Exact Mass: 2084.84
• IUPAC Name: [9-[2-[4-(3-carboxypropanoyl)piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium;diethyl-[6-methyl-9-[2-(piperazine-1-carbonyl)phenyl]xanthen-3-ylidene]azanium;[9-[2-[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium;piperazine;tris(2,2,2-trifluoroacetate)
• SMILES: C1CNCCN1.CC[N+](CC)=c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCC(=O)O)CC3)c3ccc(C)cc3oc-2c1.CC[N+](CC)=c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCC(=O)ON4C(=O)CCC4=O)CC3)c3ccc(C)cc3oc-2c1.CC[N+](CC)=c1ccc2c(-c3ccccc3C(=O)N3CCNCC3)c3ccc(C)cc3oc-2c1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C37H39N4O7.C33H35N3O5.C29H32N3O2.C4H10N2.3C2HF3O2/c1-4-38(5-2)25-11-13-29-31(23-25)47-30-22-24(3)10-12-28(30)36(29)26-8-6-7-9-27(26)37(46)40-20-18-39(19-21-40)32(42)16-17-35(45)48-41-33(43)14-15-34(41)44;1-4-34(5-2)23-11-13-27-29(21-23)41-28-20-22(3)10-12-26(28)32(27)24-8-6-7-9-25(24)33(40)36-18-16-35(17-19-36)30(37)14-15-31(38)39;1-4-31(5-2)21-11-13-25-27(19-21)34-26-18-20(3)10-12-24(26)28(25)22-8-6-7-9-23(22)29(33)32-16-14-30-15-17-32;1-2-6-4-3-5-1;3*3-2(4,5)1(6)7/h6-13,22-23H,4-5,14-21H2,1-3H3;6-13,20-21H,4-5,14-19H2,1-3H3;6-13,18-19,30H,4-5,14-17H2,1-3H3;5-6H,1-4H2;3*(H,6,7)/q+1;;+1;;;;/p-2
• InChIKey: FOTLVHVBTFBUMN-UHFFFAOYSA-L
• XLogP: 9.92
• TPSA: 407.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2086.18
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[2-[4-(3-carboxypropanoyl)piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium;diethyl-[6-methyl-9-[2-(piperazine-1-carbonyl)phenyl]xanthen-3-ylidene]azanium;[9-[2-[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium;piperazine;tris(2,2,2-trifluoroacetate)?

The IUPAC name of [9-[2-[4-(3-carboxypropanoyl)piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium;diethyl-[6-methyl-9-[2-(piperazine-1-carbonyl)phenyl]xanthen-3-ylidene]azanium;[9-[2-[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium;piperazine;tris(2,2,2-trifluoroacetate) (CID 157058188) is [9-[2-[4-(3-carboxypropanoyl)piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium;diethyl-[6-methyl-9-[2-(piperazine-1-carbonyl)phenyl]xanthen-3-ylidene]azanium;[9-[2-[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium;piperazine;tris(2,2,2-trifluoroacetate).

What is the SMILES notation for [9-[2-[4-(3-carboxypropanoyl)piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium;diethyl-[6-methyl-9-[2-(piperazine-1-carbonyl)phenyl]xanthen-3-ylidene]azanium;[9-[2-[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium;piperazine;tris(2,2,2-trifluoroacetate)?

The canonical SMILES for [9-[2-[4-(3-carboxypropanoyl)piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium;diethyl-[6-methyl-9-[2-(piperazine-1-carbonyl)phenyl]xanthen-3-ylidene]azanium;[9-[2-[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium;piperazine;tris(2,2,2-trifluoroacetate) is C1CNCCN1.CC[N+](CC)=c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCC(=O)O)CC3)c3ccc(C)cc3oc-2c1.CC[N+](CC)=c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCC(=O)ON4C(=O)CCC4=O)CC3)c3ccc(C)cc3oc-2c1.CC[N+](CC)=c1ccc2c(-c3ccccc3C(=O)N3CCNCC3)c3ccc(C)cc3oc-2c1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of [9-[2-[4-(3-carboxypropanoyl)piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium;diethyl-[6-methyl-9-[2-(piperazine-1-carbonyl)phenyl]xanthen-3-ylidene]azanium;[9-[2-[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium;piperazine;tris(2,2,2-trifluoroacetate)?

The InChIKey is FOTLVHVBTFBUMN-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H39N4O7.C33H35N3O5.C29H32N3O2.C4H10N2.3C2HF3O2/c1-4-38(5-2)25-11-13-29-31(23-25)47-30-22-24(3)10-12-28(30)36(29)26-8-6-7-9-27(26)37(46)40-20-18-39(19-21-40)32(42)16-17-35(45)48-41-33(43)14-15-34(41)44;1-4-34(5-2)23-11-13-27-29(21-23)41-28-20-22(3)10-12-26(28)32(27)24-8-6-7-9-25(24)33(40)36-18-16-35(17-19-36)30(37)14-15-31(38)39;1-4-31(5-2)21-11-13-25-27(19-21)34-26-18-20(3)10-12-24(26)28(25)22-8-6-7-9-23(22)29(33)32-16-14-30-15-17-32;1-2-6-4-3-5-1;3*3-2(4,5)1(6)7/h6-13,22-23H,4-5,14-21H2,1-3H3;6-13,20-21H,4-5,14-19H2,1-3H3;6-13,18-19,30H,4-5,14-17H2,1-3H3;5-6H,1-4H2;3*(H,6,7)/q+1;;+1;;;;/p-2.

What are the key properties of [9-[2-[4-(3-carboxypropanoyl)piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium;diethyl-[6-methyl-9-[2-(piperazine-1-carbonyl)phenyl]xanthen-3-ylidene]azanium;[9-[2-[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium;piperazine;tris(2,2,2-trifluoroacetate)?

[9-[2-[4-(3-carboxypropanoyl)piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium;diethyl-[6-methyl-9-[2-(piperazine-1-carbonyl)phenyl]xanthen-3-ylidene]azanium;[9-[2-[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium;piperazine;tris(2,2,2-trifluoroacetate) has a molecular weight of 2086.18 g/mol, XLogP of 9.92, 19 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[2-[4-(3-carboxypropanoyl)piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium;diethyl-[6-methyl-9-[2-(piperazine-1-carbonyl)phenyl]xanthen-3-ylidene]azanium;[9-[2-[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium;piperazine;tris(2,2,2-trifluoroacetate) is sourced from PubChem (CID 157058188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).