3-amino-N-[[5-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide

C37H55BrN9O12+ — CID 139580882

About 3-amino-N-[[5-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide

3-amino-N-[[5-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide (PubChem CID 139580882) has the molecular formula C37H55BrN9O12+ and a molecular weight of 897.80 g/mol. Its IUPAC name is 3-amino-N-[[5-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[[5-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
• PubChem CID: 139580882
• Molecular Formula: C37H55BrN9O12+
• Molecular Weight: 897.80 g/mol
• Exact Mass: 896.31
• IUPAC Name: 3-amino-N-[[5-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
• SMILES: CCn1c(CNC(=O)c2nc3c(Br)c[nH]c3nc2N)[n+](CC)c2ccc(C(=O)N3CCC(N(CC(O)C(O)C(O)C(O)CO)CC(O)C(O)C(O)C(O)CO)CC3)cc21
• InChI: InChI=1S/C37H54BrN9O12/c1-3-46-21-6-5-18(11-22(21)47(4-2)27(46)13-41-36(58)29-34(39)43-35-28(42-29)20(38)12-40-35)37(59)44-9-7-19(8-10-44)45(14-23(50)30(54)32(56)25(52)16-48)15-24(51)31(55)33(57)26(53)17-49/h5-6,11-12,19,23-26,30-33,48-57H,3-4,7-10,13-17H2,1-2H3,(H3-,39,40,41,42,43,58)/p+1
• InChIKey: LMUWGXHPVNXDDW-UHFFFAOYSA-O
• XLogP: -3.71
• TPSA: 331.35 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.80
LogP ≤ 5	-3.71
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

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-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?

The IUPAC name of 3-amino-N-[[5-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide (CID 139580882) is 3-amino-N-[[5-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[[5-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-N-[[5-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide is CCn1c(CNC(=O)c2nc3c(Br)c[nH]c3nc2N)[n+](CC)c2ccc(C(=O)N3CCC(N(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-amino-N-[[5-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?

The InChIKey is LMUWGXHPVNXDDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H54BrN9O12/c1-3-46-21-6-5-18(11-22(21)47(4-2)27(46)13-41-36(58)29-34(39)43-35-28(42-29)20(38)12-40-35)37(59)44-9-7-19(8-10-44)45(14-23(50)30(54)32(56)25(52)16-48)15-24(51)31(55)33(57)26(53)17-49/h5-6,11-12,19,23-26,30-33,48-57H,3-4,7-10,13-17H2,1-2H3,(H3-,39,40,41,42,43,58)/p+1.

What are the key properties of 3-amino-N-[[5-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?

3-amino-N-[[5-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide has a molecular weight of 897.80 g/mol, XLogP of -3.71, 19 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[[5-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide is sourced from PubChem (CID 139580882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).