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

C36H57ClN9O12+ — CID 155011284

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

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 (PubChem CID 155011284) has the molecular formula C36H57ClN9O12+ and a molecular weight of 843.36 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.

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
• PubChem CID: 155011284
• Molecular Formula: C36H57ClN9O12+
• Molecular Weight: 843.36 g/mol
• Exact Mass: 842.38
• 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
• 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
• InChI: InChI=1S/C36H56ClN9O12/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/h5-6,11,18,22-25,28-31,47-56H,3-4,7-10,12-17H2,1-2H3,(H4-,38,39,40,42,57)/p+1
• InChIKey: IFVIWWYIXKAVKJ-UHFFFAOYSA-O
• XLogP: -4.47
• TPSA: 341.58 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.36
LogP ≤ 5	-4.47
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

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?

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 (CID 155011284) 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.

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?

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 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.

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?

The InChIKey is IFVIWWYIXKAVKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H56ClN9O12/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/h5-6,11,18,22-25,28-31,47-56H,3-4,7-10,12-17H2,1-2H3,(H4-,38,39,40,42,57)/p+1.

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?

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 has a molecular weight of 843.36 g/mol, XLogP of -4.47, 20 rotatable bonds, 13 hydrogen bond donors, and 18 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 is sourced from PubChem (CID 155011284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).