3-amino-N-[[5-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;2,2,2-trifluoroacetate

C35H51F3N8O14 — CID 172865373

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

3-amino-N-[[5-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;2,2,2-trifluoroacetate (PubChem CID 172865373) has the molecular formula C35H51F3N8O14 and a molecular weight of 864.83 g/mol. Its IUPAC name is 3-amino-N-[[5-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 3-amino-N-[[5-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;2,2,2-trifluoroacetate
• PubChem CID: 172865373
• Molecular Formula: C35H51F3N8O14
• Molecular Weight: 864.83 g/mol
• Exact Mass: 864.35
• IUPAC Name: 3-amino-N-[[5-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;2,2,2-trifluoroacetate
• SMILES: CCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](CC)c2ccc(OCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc21.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C33H50N8O12.C2HF3O2/c1-3-40-19-6-5-17(11-20(19)41(4-2)25(40)12-36-33(52)26-31(34)38-32-18(37-26)7-8-35-32)53-10-9-39(13-21(44)27(48)29(50)23(46)15-42)14-22(45)28(49)30(51)24(47)16-43;3-2(4,5)1(6)7/h5-8,11,21-24,27-30,42-51H,3-4,9-10,12-16H2,1-2H3,(H3-,34,35,36,37,38,52);(H,6,7)/t21-,22-,23+,24+,27+,28+,29+,30+;/m0./s1
• InChIKey: ZXMLFOPDMWUOEL-VWCCKMAQSA-N
• XLogP: -5.40
• TPSA: 360.40 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.83
LogP ≤ 5	-5.40
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

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-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;2,2,2-trifluoroacetate?

The IUPAC name of 3-amino-N-[[5-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;2,2,2-trifluoroacetate (CID 172865373) is 3-amino-N-[[5-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;2,2,2-trifluoroacetate.

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

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

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

The InChIKey is ZXMLFOPDMWUOEL-VWCCKMAQSA-N. The full InChI is InChI=1S/C33H50N8O12.C2HF3O2/c1-3-40-19-6-5-17(11-20(19)41(4-2)25(40)12-36-33(52)26-31(34)38-32-18(37-26)7-8-35-32)53-10-9-39(13-21(44)27(48)29(50)23(46)15-42)14-22(45)28(49)30(51)24(47)16-43;3-2(4,5)1(6)7/h5-8,11,21-24,27-30,42-51H,3-4,9-10,12-16H2,1-2H3,(H3-,34,35,36,37,38,52);(H,6,7)/t21-,22-,23+,24+,27+,28+,29+,30+;/m0./s1.

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

3-amino-N-[[5-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 864.83 g/mol, XLogP of -5.40, 21 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[[5-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 172865373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).