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

C34H53N8O11+ — CID 139580817

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

3-amino-N-[[5-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide (PubChem CID 139580817) has the molecular formula C34H53N8O11+ and a molecular weight of 749.84 g/mol. Its IUPAC name is 3-amino-N-[[5-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[[5-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
• PubChem CID: 139580817
• Molecular Formula: C34H53N8O11+
• Molecular Weight: 749.84 g/mol
• Exact Mass: 749.38
• IUPAC Name: 3-amino-N-[[5-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
• SMILES: CCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](CC)c2ccc(CCCN(CC(O)C(O)C(O)C(O)CO)CC(O)C(O)C(O)C(O)CO)cc21
• InChI: InChI=1S/C34H52N8O11/c1-3-41-20-8-7-18(12-21(20)42(4-2)26(41)13-37-34(53)27-32(35)39-33-19(38-27)9-10-36-33)6-5-11-40(14-22(45)28(49)30(51)24(47)16-43)15-23(46)29(50)31(52)25(48)17-44/h7-10,12,22-25,28-31,43-52H,3-6,11,13-17H2,1-2H3,(H3-,35,36,37,38,39,53)/p+1
• InChIKey: KLMDFMKURMQCRS-UHFFFAOYSA-O
• XLogP: -4.14
• TPSA: 311.04 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.84
LogP ≤ 5	-4.14
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of 3-amino-N-[[5-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide (CID 139580817) is 3-amino-N-[[5-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide.

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

The canonical SMILES for 3-amino-N-[[5-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide is CCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](CC)c2ccc(CCCN(CC(O)C(O)C(O)C(O)CO)CC(O)C(O)C(O)C(O)CO)cc21.

What is the InChIKey of 3-amino-N-[[5-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?

The InChIKey is KLMDFMKURMQCRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H52N8O11/c1-3-41-20-8-7-18(12-21(20)42(4-2)26(41)13-37-34(53)27-32(35)39-33-19(38-27)9-10-36-33)6-5-11-40(14-22(45)28(49)30(51)24(47)16-43)15-23(46)29(50)31(52)25(48)17-44/h7-10,12,22-25,28-31,43-52H,3-6,11,13-17H2,1-2H3,(H3-,35,36,37,38,39,53)/p+1.

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

3-amino-N-[[5-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide has a molecular weight of 749.84 g/mol, XLogP of -4.14, 21 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[[5-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide is sourced from PubChem (CID 139580817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).