3,5-diamino-N-[[5-[4-[[bis(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

C40H58ClF6N9O16 — CID 155011308

About 3,5-diamino-N-[[5-[4-[[bis(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

3,5-diamino-N-[[5-[4-[[bis(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (PubChem CID 155011308) has the molecular formula C40H58ClF6N9O16 and a molecular weight of 1070.39 g/mol. Its IUPAC name is 3,5-diamino-N-[[5-[4-[[bis(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3,5-diamino-N-[[5-[4-[[bis(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
• PubChem CID: 155011308
• Molecular Formula: C40H58ClF6N9O16
• Molecular Weight: 1070.39 g/mol
• Exact Mass: 1069.36
• IUPAC Name: 3,5-diamino-N-[[5-[4-[[bis(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
• SMILES: CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2ccc(C(=O)N3CCC(CN(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/C36H56ClN9O12.2C2HF3O2/c1-3-45-20-6-5-19(11-21(20)46(4-2)26(45)12-40-35(57)27-33(38)42-34(39)32(37)41-27)36(58)44-9-7-18(8-10-44)13-43(14-22(49)28(53)30(55)24(51)16-47)15-23(50)29(54)31(56)25(52)17-48;2*3-2(4,5)1(6)7/h5-6,11,18,22-25,28-31,47-56H,3-4,7-10,12-17H2,1-2H3,(H4-,38,39,40,42,57);2*(H,6,7)
• InChIKey: SGGSQUBSPZLSJW-UHFFFAOYSA-N
• XLogP: -4.54
• TPSA: 419.01 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.39
LogP ≤ 5	-4.54
H-Bond Donors ≤ 5	14
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 3,5-diamino-N-[[5-[4-[[bis(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The IUPAC name of 3,5-diamino-N-[[5-[4-[[bis(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (CID 155011308) is 3,5-diamino-N-[[5-[4-[[bis(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3,5-diamino-N-[[5-[4-[[bis(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3,5-diamino-N-[[5-[4-[[bis(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2ccc(C(=O)N3CCC(CN(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 3,5-diamino-N-[[5-[4-[[bis(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The InChIKey is SGGSQUBSPZLSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56ClN9O12.2C2HF3O2/c1-3-45-20-6-5-19(11-21(20)46(4-2)26(45)12-40-35(57)27-33(38)42-34(39)32(37)41-27)36(58)44-9-7-18(8-10-44)13-43(14-22(49)28(53)30(55)24(51)16-47)15-23(50)29(54)31(56)25(52)17-48;2*3-2(4,5)1(6)7/h5-6,11,18,22-25,28-31,47-56H,3-4,7-10,12-17H2,1-2H3,(H4-,38,39,40,42,57);2*(H,6,7).

What are the key properties of 3,5-diamino-N-[[5-[4-[[bis(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

3,5-diamino-N-[[5-[4-[[bis(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid has a molecular weight of 1070.39 g/mol, XLogP of -4.54, 20 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[[5-[4-[[bis(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155011308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).