3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

C43H62F6N10O16 — CID 139581063

About 3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (PubChem CID 139581063) has the molecular formula C43H62F6N10O16 and a molecular weight of 1089.01 g/mol. Its IUPAC name is 3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
• PubChem CID: 139581063
• Molecular Formula: C43H62F6N10O16
• Molecular Weight: 1089.01 g/mol
• Exact Mass: 1088.42
• IUPAC Name: 3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
• SMILES: CCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](CC)c2ccc(C(=O)NCCN3CCC(N(CC(O)C(O)C(O)C(O)CO)CC(O)C(O)C(O)C(O)CO)CC3)cc21.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C39H60N10O12.2C2HF3O2/c1-3-48-24-6-5-21(15-25(24)49(4-2)30(48)16-43-39(61)31-36(40)45-37-23(44-31)7-10-41-37)38(60)42-11-14-46-12-8-22(9-13-46)47(17-26(52)32(56)34(58)28(54)19-50)18-27(53)33(57)35(59)29(55)20-51;2*3-2(4,5)1(6)7/h5-7,10,15,22,26-29,32-35,50-59H,3-4,8-9,11-14,16-20H2,1-2H3,(H4-,40,41,42,43,44,45,60,61);2*(H,6,7)
• InChIKey: GYCHPKNMIDWEAR-UHFFFAOYSA-N
• XLogP: -4.95
• TPSA: 420.81 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.01
LogP ≤ 5	-4.95
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (CID 139581063) is 3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is CCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](CC)c2ccc(C(=O)NCCN3CCC(N(CC(O)C(O)C(O)C(O)CO)CC(O)C(O)C(O)C(O)CO)CC3)cc21.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of 3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The InChIKey is GYCHPKNMIDWEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60N10O12.2C2HF3O2/c1-3-48-24-6-5-21(15-25(24)49(4-2)30(48)16-43-39(61)31-36(40)45-37-23(44-31)7-10-41-37)38(60)42-11-14-46-12-8-22(9-13-46)47(17-26(52)32(56)34(58)28(54)19-50)18-27(53)33(57)35(59)29(55)20-51;2*3-2(4,5)1(6)7/h5-7,10,15,22,26-29,32-35,50-59H,3-4,8-9,11-14,16-20H2,1-2H3,(H4-,40,41,42,43,44,45,60,61);2*(H,6,7).

What are the key properties of 3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid has a molecular weight of 1089.01 g/mol, XLogP of -4.95, 22 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139581063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).