2-[2-[4-[1-[2-(6-carboxy-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-carboxylic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)

C56H52F12N6O14 — CID 15156597

About 2-[2-[4-[1-[2-(6-carboxy-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-carboxylic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)

2-[2-[4-[1-[2-(6-carboxy-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-carboxylic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid) (PubChem CID 15156597) has the molecular formula C56H52F12N6O14 and a molecular weight of 1261.04 g/mol. Its IUPAC name is 2-[2-[4-[1-[2-(6-carboxy-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-carboxylic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[2-[4-[1-[2-(6-carboxy-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-carboxylic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 15156597
• Molecular Formula: C56H52F12N6O14
• Molecular Weight: 1261.04 g/mol
• Exact Mass: 1260.33
• IUPAC Name: 2-[2-[4-[1-[2-(6-carboxy-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-carboxylic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc2[nH]c3c(C(=O)O)cc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8cc(C(=O)O)c9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C48H48N6O6.4C2HF3O2/c1-59-33-3-5-41-35(25-33)43-39-27-53(17-11-31(39)23-37(47(55)56)45(43)49-41)21-19-51-13-7-29(8-14-51)30-9-15-52(16-10-30)20-22-54-18-12-32-24-38(48(57)58)46-44(40(32)28-54)36-26-34(60-2)4-6-42(36)50-46;4*3-2(4,5)1(6)7/h3-6,11-12,17-18,23-30H,7-10,13-16,19-22H2,1-2H3,(H2,55,56,57,58);4*(H,6,7)
• InChIKey: ZIFVOXRHPZSHRJ-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 293.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1261.04
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-[2-(6-carboxy-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-carboxylic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[2-[4-[1-[2-(6-carboxy-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-carboxylic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid) (CID 15156597) is 2-[2-[4-[1-[2-(6-carboxy-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-carboxylic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[2-[4-[1-[2-(6-carboxy-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-carboxylic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[2-[4-[1-[2-(6-carboxy-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-carboxylic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid) is COc1ccc2[nH]c3c(C(=O)O)cc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8cc(C(=O)O)c9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1.O=C(O)C(F)(F)F.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 2-[2-[4-[1-[2-(6-carboxy-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-carboxylic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZIFVOXRHPZSHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N6O6.4C2HF3O2/c1-59-33-3-5-41-35(25-33)43-39-27-53(17-11-31(39)23-37(47(55)56)45(43)49-41)21-19-51-13-7-29(8-14-51)30-9-15-52(16-10-30)20-22-54-18-12-32-24-38(48(57)58)46-44(40(32)28-54)36-26-34(60-2)4-6-42(36)50-46;4*3-2(4,5)1(6)7/h3-6,11-12,17-18,23-30H,7-10,13-16,19-22H2,1-2H3,(H2,55,56,57,58);4*(H,6,7).

What are the key properties of 2-[2-[4-[1-[2-(6-carboxy-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-carboxylic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)?

2-[2-[4-[1-[2-(6-carboxy-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-carboxylic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1261.04 g/mol, XLogP of 7.24, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[1-[2-(6-carboxy-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-carboxylic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 15156597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).