(7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;(7-amino-9,9-dimethylanthracen-2-ylidene)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium;2-[2-(6-chlorohexoxy)ethoxy]ethanamine;bis(2,2,2-trifluoroacetate)

C65H89Cl2F6N5O11 — CID 157426761

About (7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;(7-amino-9,9-dimethylanthracen-2-ylidene)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium;2-[2-(6-chlorohexoxy)ethoxy]ethanamine;bis(2,2,2-trifluoroacetate)

(7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;(7-amino-9,9-dimethylanthracen-2-ylidene)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium;2-[2-(6-chlorohexoxy)ethoxy]ethanamine;bis(2,2,2-trifluoroacetate) (PubChem CID 157426761) has the molecular formula C65H89Cl2F6N5O11 and a molecular weight of 1301.34 g/mol. Its IUPAC name is (7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;(7-amino-9,9-dimethylanthracen-2-ylidene)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium;2-[2-(6-chlorohexoxy)ethoxy]ethanamine;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: (7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;(7-amino-9,9-dimethylanthracen-2-ylidene)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium;2-[2-(6-chlorohexoxy)ethoxy]ethanamine;bis(2,2,2-trifluoroacetate)
• PubChem CID: 157426761
• Molecular Formula: C65H89Cl2F6N5O11
• Molecular Weight: 1301.34 g/mol
• Exact Mass: 1299.58
• IUPAC Name: (7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;(7-amino-9,9-dimethylanthracen-2-ylidene)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium;2-[2-(6-chlorohexoxy)ethoxy]ethanamine;bis(2,2,2-trifluoroacetate)
• SMILES: CC1(C)C2=C/C(=[NH+]/CCCC(=O)CCCOCCOCCCCCCCl)C=CC2=Cc2ccc(N)cc21.CC1(C)C2=C/C(=[NH+]/CCCC(=O)O)C=CC2=Cc2ccc(N)cc21.NCCOCCOCCCCCCCl.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C31H43ClN2O3.C20H22N2O2.C10H22ClNO2.2C2HF3O2/c1-31(2)29-22-26(33)13-11-24(29)21-25-12-14-27(23-30(25)31)34-16-7-9-28(35)10-8-18-37-20-19-36-17-6-4-3-5-15-32;1-20(2)17-11-15(21)7-5-13(17)10-14-6-8-16(12-18(14)20)22-9-3-4-19(23)24;11-5-3-1-2-4-7-13-9-10-14-8-6-12;2*3-2(4,5)1(6)7/h11-14,21-23H,3-10,15-20,33H2,1-2H3;5-8,10-12H,3-4,9,21H2,1-2H3,(H,23,24);1-10,12H2;2*(H,6,7)/b34-27+;22-16+
• InChIKey: TXDUNFLHODGWMM-AYTUGOOPSA-N
• XLogP: 7.12
• TPSA: 277.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1301.34
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;(7-amino-9,9-dimethylanthracen-2-ylidene)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium;2-[2-(6-chlorohexoxy)ethoxy]ethanamine;bis(2,2,2-trifluoroacetate)?

The IUPAC name of (7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;(7-amino-9,9-dimethylanthracen-2-ylidene)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium;2-[2-(6-chlorohexoxy)ethoxy]ethanamine;bis(2,2,2-trifluoroacetate) (CID 157426761) is (7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;(7-amino-9,9-dimethylanthracen-2-ylidene)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium;2-[2-(6-chlorohexoxy)ethoxy]ethanamine;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for (7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;(7-amino-9,9-dimethylanthracen-2-ylidene)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium;2-[2-(6-chlorohexoxy)ethoxy]ethanamine;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for (7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;(7-amino-9,9-dimethylanthracen-2-ylidene)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium;2-[2-(6-chlorohexoxy)ethoxy]ethanamine;bis(2,2,2-trifluoroacetate) is CC1(C)C2=C/C(=[NH+]/CCCC(=O)CCCOCCOCCCCCCCl)C=CC2=Cc2ccc(N)cc21.CC1(C)C2=C/C(=[NH+]/CCCC(=O)O)C=CC2=Cc2ccc(N)cc21.NCCOCCOCCCCCCCl.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of (7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;(7-amino-9,9-dimethylanthracen-2-ylidene)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium;2-[2-(6-chlorohexoxy)ethoxy]ethanamine;bis(2,2,2-trifluoroacetate)?

The InChIKey is TXDUNFLHODGWMM-AYTUGOOPSA-N. The full InChI is InChI=1S/C31H43ClN2O3.C20H22N2O2.C10H22ClNO2.2C2HF3O2/c1-31(2)29-22-26(33)13-11-24(29)21-25-12-14-27(23-30(25)31)34-16-7-9-28(35)10-8-18-37-20-19-36-17-6-4-3-5-15-32;1-20(2)17-11-15(21)7-5-13(17)10-14-6-8-16(12-18(14)20)22-9-3-4-19(23)24;11-5-3-1-2-4-7-13-9-10-14-8-6-12;2*3-2(4,5)1(6)7/h11-14,21-23H,3-10,15-20,33H2,1-2H3;5-8,10-12H,3-4,9,21H2,1-2H3,(H,23,24);1-10,12H2;2*(H,6,7)/b34-27+;22-16+;;;.

What are the key properties of (7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;(7-amino-9,9-dimethylanthracen-2-ylidene)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium;2-[2-(6-chlorohexoxy)ethoxy]ethanamine;bis(2,2,2-trifluoroacetate)?

(7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;(7-amino-9,9-dimethylanthracen-2-ylidene)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium;2-[2-(6-chlorohexoxy)ethoxy]ethanamine;bis(2,2,2-trifluoroacetate) has a molecular weight of 1301.34 g/mol, XLogP of 7.12, 32 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;(7-amino-9,9-dimethylanthracen-2-ylidene)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium;2-[2-(6-chlorohexoxy)ethoxy]ethanamine;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 157426761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).