[(3S)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;2,2,2-trifluoroacetate

C30H47F3N4O13 — CID 175734178

About [(3S)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;2,2,2-trifluoroacetate

[(3S)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;2,2,2-trifluoroacetate (PubChem CID 175734178) has the molecular formula C30H47F3N4O13 and a molecular weight of 728.71 g/mol. Its IUPAC name is [(3S)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3S)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;2,2,2-trifluoroacetate
• PubChem CID: 175734178
• Molecular Formula: C30H47F3N4O13
• Molecular Weight: 728.71 g/mol
• Exact Mass: 728.31
• IUPAC Name: [(3S)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;2,2,2-trifluoroacetate
• SMILES: CCn1c[n+](CC)c2ccc(C(=O)N3CC[C@H](N(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)C3)cc21.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C28H47N4O11.C2HF3O2/c1-3-29-15-30(4-2)19-9-16(5-6-18(19)29)28(43)31-8-7-17(10-31)32(11-20(35)24(39)26(41)22(37)13-33)12-21(36)25(40)27(42)23(38)14-34;3-2(4,5)1(6)7/h5-6,9,15,17,20-27,33-42H,3-4,7-8,10-14H2,1-2H3;(H,6,7)/q+1;/p-1/t17-,20-,21-,22+,23+,24+,25+,26+,27+;/m0./s1
• InChIKey: WVJGXILQILNBAO-WTDSLVIPSA-M
• XLogP: -5.34
• TPSA: 274.79 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.71
LogP ≤ 5	-5.34
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;2,2,2-trifluoroacetate?

The IUPAC name of [(3S)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;2,2,2-trifluoroacetate (CID 175734178) is [(3S)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;2,2,2-trifluoroacetate.

What is the SMILES notation for [(3S)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;2,2,2-trifluoroacetate?

The canonical SMILES for [(3S)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;2,2,2-trifluoroacetate is CCn1c[n+](CC)c2ccc(C(=O)N3CC[C@H](N(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)C3)cc21.O=C([O-])C(F)(F)F.

What is the InChIKey of [(3S)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;2,2,2-trifluoroacetate?

The InChIKey is WVJGXILQILNBAO-WTDSLVIPSA-M. The full InChI is InChI=1S/C28H47N4O11.C2HF3O2/c1-3-29-15-30(4-2)19-9-16(5-6-18(19)29)28(43)31-8-7-17(10-31)32(11-20(35)24(39)26(41)22(37)13-33)12-21(36)25(40)27(42)23(38)14-34;3-2(4,5)1(6)7/h5-6,9,15,17,20-27,33-42H,3-4,7-8,10-14H2,1-2H3;(H,6,7)/q+1;/p-1/t17-,20-,21-,22+,23+,24+,25+,26+,27+;/m0./s1.

What are the key properties of [(3S)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;2,2,2-trifluoroacetate?

[(3S)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;2,2,2-trifluoroacetate has a molecular weight of 728.71 g/mol, XLogP of -5.34, 16 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;2,2,2-trifluoroacetate is sourced from PubChem (CID 175734178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).