N-[2-(2,2-dimethylpropanoyl)imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)-2H-triazol-1-ium-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide

C54H67N18O9+ — CID 158007366

About N-[2-(2,2-dimethylpropanoyl)imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)-2H-triazol-1-ium-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide

N-[2-(2,2-dimethylpropanoyl)imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)-2H-triazol-1-ium-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide (PubChem CID 158007366) has the molecular formula C54H67N18O9+ and a molecular weight of 1112.25 g/mol. Its IUPAC name is N-[2-(2,2-dimethylpropanoyl)imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)-2H-triazol-1-ium-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2,2-dimethylpropanoyl)imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)-2H-triazol-1-ium-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide
• PubChem CID: 158007366
• Molecular Formula: C54H67N18O9+
• Molecular Weight: 1112.25 g/mol
• Exact Mass: 1111.53
• IUPAC Name: N-[2-(2,2-dimethylpropanoyl)imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)-2H-triazol-1-ium-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide
• SMILES: COCC[n+]1cc(C(=O)Nc2ccc3nc(C(=O)C(C)(C)C)cn3c2)n[nH]1.COCCn1cc(C(=O)Nc2cc3cc(C(=O)C(C)(C)C)[nH]c3cn2)nn1.COCCn1cc(C(=O)Nc2cnc3[nH]c(C(=O)C(C)(C)C)cc3c2)nn1
• InChI: InChI=1S/3C18H22N6O3/c1-18(2,3)16(25)12-7-11-8-15(19-9-13(11)20-12)21-17(26)14-10-24(23-22-14)5-6-27-4;1-18(2,3)15(25)13-8-11-7-12(9-19-16(11)21-13)20-17(26)14-10-24(23-22-14)5-6-27-4;1-18(2,3)16(25)13-10-23-9-12(5-6-15(23)20-13)19-17(26)14-11-24(22-21-14)7-8-27-4/h7-10,20H,5-6H2,1-4H3,(H,19,21,26);7-10H,5-6H2,1-4H3,(H,19,21)(H,20,26);5-6,9-11H,7-8H2,1-4H3,(H,19,26)/p+1
• InChIKey: AXKHIETXFXWEAZ-UHFFFAOYSA-O
• XLogP: 6.04
• TPSA: 334.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1112.25
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethylpropanoyl)imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)-2H-triazol-1-ium-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide?

The IUPAC name of N-[2-(2,2-dimethylpropanoyl)imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)-2H-triazol-1-ium-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide (CID 158007366) is N-[2-(2,2-dimethylpropanoyl)imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)-2H-triazol-1-ium-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide.

What is the SMILES notation for N-[2-(2,2-dimethylpropanoyl)imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)-2H-triazol-1-ium-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide?

The canonical SMILES for N-[2-(2,2-dimethylpropanoyl)imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)-2H-triazol-1-ium-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide is COCC[n+]1cc(C(=O)Nc2ccc3nc(C(=O)C(C)(C)C)cn3c2)n[nH]1.COCCn1cc(C(=O)Nc2cc3cc(C(=O)C(C)(C)C)[nH]c3cn2)nn1.COCCn1cc(C(=O)Nc2cnc3[nH]c(C(=O)C(C)(C)C)cc3c2)nn1.

What is the InChIKey of N-[2-(2,2-dimethylpropanoyl)imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)-2H-triazol-1-ium-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide?

The InChIKey is AXKHIETXFXWEAZ-UHFFFAOYSA-O. The full InChI is InChI=1S/3C18H22N6O3/c1-18(2,3)16(25)12-7-11-8-15(19-9-13(11)20-12)21-17(26)14-10-24(23-22-14)5-6-27-4;1-18(2,3)15(25)13-8-11-7-12(9-19-16(11)21-13)20-17(26)14-10-24(23-22-14)5-6-27-4;1-18(2,3)16(25)13-10-23-9-12(5-6-15(23)20-13)19-17(26)14-11-24(22-21-14)7-8-27-4/h7-10,20H,5-6H2,1-4H3,(H,19,21,26);7-10H,5-6H2,1-4H3,(H,19,21)(H,20,26);5-6,9-11H,7-8H2,1-4H3,(H,19,26)/p+1.

What are the key properties of N-[2-(2,2-dimethylpropanoyl)imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)-2H-triazol-1-ium-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide?

N-[2-(2,2-dimethylpropanoyl)imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)-2H-triazol-1-ium-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide has a molecular weight of 1112.25 g/mol, XLogP of 6.04, 18 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,2-dimethylpropanoyl)imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)-2H-triazol-1-ium-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide is sourced from PubChem (CID 158007366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).