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

C60H94F6N8O26 — CID 142755293

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

bis([(3R)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone);bis(2,2,2-trifluoroacetate) (PubChem CID 142755293) has the molecular formula C60H94F6N8O26 and a molecular weight of 1457.43 g/mol. Its IUPAC name is bis([(3R)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone);bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: bis([(3R)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone);bis(2,2,2-trifluoroacetate)
• PubChem CID: 142755293
• Molecular Formula: C60H94F6N8O26
• Molecular Weight: 1457.43 g/mol
• Exact Mass: 1456.62
• IUPAC Name: bis([(3R)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone);bis(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.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.O=C([O-])C(F)(F)F
• InChI: InChI=1S/2C28H47N4O11.2C2HF3O2/c2*1-3-29-15-30(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;2*3-2(4,5)1(6)7/h2*5-6,9,15,17,20-27,33-42H,3-4,7-8,10-14H2,1-2H3;2*(H,6,7)/q2*+1;;/p-2/t2*17-,20+,21+,22-,23-,24-,25-,26-,27-;;/m11../s1
• InChIKey: IDDGNBWOHCFEEU-XGRZMQKYSA-L
• XLogP: -10.69
• TPSA: 549.58 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 30
• Rotatable Bonds: 32
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1457.43
LogP ≤ 5	-10.69
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of bis([(3R)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone);bis(2,2,2-trifluoroacetate) (CID 142755293) is bis([(3R)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone);bis(2,2,2-trifluoroacetate).

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

The canonical SMILES for bis([(3R)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone);bis(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.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.O=C([O-])C(F)(F)F.

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

The InChIKey is IDDGNBWOHCFEEU-XGRZMQKYSA-L. The full InChI is InChI=1S/2C28H47N4O11.2C2HF3O2/c2*1-3-29-15-30(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;2*3-2(4,5)1(6)7/h2*5-6,9,15,17,20-27,33-42H,3-4,7-8,10-14H2,1-2H3;2*(H,6,7)/q2*+1;;/p-2/t2*17-,20+,21+,22-,23-,24-,25-,26-,27-;;/m11../s1.

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

bis([(3R)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone);bis(2,2,2-trifluoroacetate) has a molecular weight of 1457.43 g/mol, XLogP of -10.69, 32 rotatable bonds, 20 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis([(3R)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 142755293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).