1-[2-[2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-6-(2-hydroxyethoxy)benzimidazol-3-ium-1-yl]ethoxy]ethyl]-N,N-dimethyl-6-oxopyridine-3-carboxamide

C32H36N5O7+ — CID 122418563

About 1-[2-[2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-6-(2-hydroxyethoxy)benzimidazol-3-ium-1-yl]ethoxy]ethyl]-N,N-dimethyl-6-oxopyridine-3-carboxamide

1-[2-[2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-6-(2-hydroxyethoxy)benzimidazol-3-ium-1-yl]ethoxy]ethyl]-N,N-dimethyl-6-oxopyridine-3-carboxamide (PubChem CID 122418563) has the molecular formula C32H36N5O7+ and a molecular weight of 602.67 g/mol. Its IUPAC name is 1-[2-[2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-6-(2-hydroxyethoxy)benzimidazol-3-ium-1-yl]ethoxy]ethyl]-N,N-dimethyl-6-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-6-(2-hydroxyethoxy)benzimidazol-3-ium-1-yl]ethoxy]ethyl]-N,N-dimethyl-6-oxopyridine-3-carboxamide
• PubChem CID: 122418563
• Molecular Formula: C32H36N5O7+
• Molecular Weight: 602.67 g/mol
• Exact Mass: 602.26
• IUPAC Name: 1-[2-[2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-6-(2-hydroxyethoxy)benzimidazol-3-ium-1-yl]ethoxy]ethyl]-N,N-dimethyl-6-oxopyridine-3-carboxamide
• SMILES: CC[n+]1c(CN2C(=O)c3ccccc3C2=O)n(CCOCCn2cc(C(=O)N(C)C)ccc2=O)c2cc(OCCO)ccc21
• InChI: InChI=1S/C32H36N5O7/c1-4-35-26-11-10-23(44-18-15-38)19-27(26)36(28(35)21-37-31(41)24-7-5-6-8-25(24)32(37)42)14-17-43-16-13-34-20-22(9-12-29(34)39)30(40)33(2)3/h5-12,19-20,38H,4,13-18,21H2,1-3H3/q+1
• InChIKey: QSPMIWUYLSUEHH-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 127.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.67
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-6-(2-hydroxyethoxy)benzimidazol-3-ium-1-yl]ethoxy]ethyl]-N,N-dimethyl-6-oxopyridine-3-carboxamide?

The IUPAC name of 1-[2-[2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-6-(2-hydroxyethoxy)benzimidazol-3-ium-1-yl]ethoxy]ethyl]-N,N-dimethyl-6-oxopyridine-3-carboxamide (CID 122418563) is 1-[2-[2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-6-(2-hydroxyethoxy)benzimidazol-3-ium-1-yl]ethoxy]ethyl]-N,N-dimethyl-6-oxopyridine-3-carboxamide.

What is the SMILES notation for 1-[2-[2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-6-(2-hydroxyethoxy)benzimidazol-3-ium-1-yl]ethoxy]ethyl]-N,N-dimethyl-6-oxopyridine-3-carboxamide?

The canonical SMILES for 1-[2-[2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-6-(2-hydroxyethoxy)benzimidazol-3-ium-1-yl]ethoxy]ethyl]-N,N-dimethyl-6-oxopyridine-3-carboxamide is CC[n+]1c(CN2C(=O)c3ccccc3C2=O)n(CCOCCn2cc(C(=O)N(C)C)ccc2=O)c2cc(OCCO)ccc21.

What is the InChIKey of 1-[2-[2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-6-(2-hydroxyethoxy)benzimidazol-3-ium-1-yl]ethoxy]ethyl]-N,N-dimethyl-6-oxopyridine-3-carboxamide?

The InChIKey is QSPMIWUYLSUEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N5O7/c1-4-35-26-11-10-23(44-18-15-38)19-27(26)36(28(35)21-37-31(41)24-7-5-6-8-25(24)32(37)42)14-17-43-16-13-34-20-22(9-12-29(34)39)30(40)33(2)3/h5-12,19-20,38H,4,13-18,21H2,1-3H3/q+1.

What are the key properties of 1-[2-[2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-6-(2-hydroxyethoxy)benzimidazol-3-ium-1-yl]ethoxy]ethyl]-N,N-dimethyl-6-oxopyridine-3-carboxamide?

1-[2-[2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-6-(2-hydroxyethoxy)benzimidazol-3-ium-1-yl]ethoxy]ethyl]-N,N-dimethyl-6-oxopyridine-3-carboxamide has a molecular weight of 602.67 g/mol, XLogP of 1.70, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-6-(2-hydroxyethoxy)benzimidazol-3-ium-1-yl]ethoxy]ethyl]-N,N-dimethyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 122418563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).