3-amino-N-[[1,3-diethyl-5-[2-[[1-(2-iodoethyl)piperidin-4-yl]amino]-2-oxoethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide

C27H37I2N8O3+ — CID 126619825

About 3-amino-N-[[1,3-diethyl-5-[2-[[1-(2-iodoethyl)piperidin-4-yl]amino]-2-oxoethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide

3-amino-N-[[1,3-diethyl-5-[2-[[1-(2-iodoethyl)piperidin-4-yl]amino]-2-oxoethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide (PubChem CID 126619825) has the molecular formula C27H37I2N8O3+ and a molecular weight of 775.45 g/mol. Its IUPAC name is 3-amino-N-[[1,3-diethyl-5-[2-[[1-(2-iodoethyl)piperidin-4-yl]amino]-2-oxoethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[[1,3-diethyl-5-[2-[[1-(2-iodoethyl)piperidin-4-yl]amino]-2-oxoethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide
• PubChem CID: 126619825
• Molecular Formula: C27H37I2N8O3+
• Molecular Weight: 775.45 g/mol
• Exact Mass: 775.11
• IUPAC Name: 3-amino-N-[[1,3-diethyl-5-[2-[[1-(2-iodoethyl)piperidin-4-yl]amino]-2-oxoethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide
• SMILES: CCn1c(CNC(=O)c2nc(CI)cnc2N)[n+](CC)c2ccc(OCC(=O)NC3CCN(CCI)CC3)cc21
• InChI: InChI=1S/C27H36I2N8O3/c1-3-36-21-6-5-20(40-17-23(38)33-18-7-10-35(11-8-18)12-9-28)13-22(21)37(4-2)24(36)16-32-27(39)25-26(30)31-15-19(14-29)34-25/h5-6,13,15,18H,3-4,7-12,14,16-17H2,1-2H3,(H3-,30,31,32,33,38,39)/p+1
• InChIKey: ZXDWXEIICLMSAJ-UHFFFAOYSA-O
• XLogP: 2.60
• TPSA: 131.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	775.45
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1,3-diethyl-5-[2-[[1-(2-iodoethyl)piperidin-4-yl]amino]-2-oxoethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide?

The IUPAC name of 3-amino-N-[[1,3-diethyl-5-[2-[[1-(2-iodoethyl)piperidin-4-yl]amino]-2-oxoethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide (CID 126619825) is 3-amino-N-[[1,3-diethyl-5-[2-[[1-(2-iodoethyl)piperidin-4-yl]amino]-2-oxoethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[[1,3-diethyl-5-[2-[[1-(2-iodoethyl)piperidin-4-yl]amino]-2-oxoethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-N-[[1,3-diethyl-5-[2-[[1-(2-iodoethyl)piperidin-4-yl]amino]-2-oxoethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide is CCn1c(CNC(=O)c2nc(CI)cnc2N)[n+](CC)c2ccc(OCC(=O)NC3CCN(CCI)CC3)cc21.

What is the InChIKey of 3-amino-N-[[1,3-diethyl-5-[2-[[1-(2-iodoethyl)piperidin-4-yl]amino]-2-oxoethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide?

The InChIKey is ZXDWXEIICLMSAJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H36I2N8O3/c1-3-36-21-6-5-20(40-17-23(38)33-18-7-10-35(11-8-18)12-9-28)13-22(21)37(4-2)24(36)16-32-27(39)25-26(30)31-15-19(14-29)34-25/h5-6,13,15,18H,3-4,7-12,14,16-17H2,1-2H3,(H3-,30,31,32,33,38,39)/p+1.

What are the key properties of 3-amino-N-[[1,3-diethyl-5-[2-[[1-(2-iodoethyl)piperidin-4-yl]amino]-2-oxoethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide?

3-amino-N-[[1,3-diethyl-5-[2-[[1-(2-iodoethyl)piperidin-4-yl]amino]-2-oxoethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide has a molecular weight of 775.45 g/mol, XLogP of 2.60, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[[1,3-diethyl-5-[2-[[1-(2-iodoethyl)piperidin-4-yl]amino]-2-oxoethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 126619825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).