2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C21H39IN6O — CID 110036038

About 2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110036038) has the molecular formula C21H39IN6O and a molecular weight of 518.49 g/mol. Its IUPAC name is 2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110036038
• Molecular Formula: C21H39IN6O
• Molecular Weight: 518.49 g/mol
• Exact Mass: 518.22
• IUPAC Name: 2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCCCC(CC)CN/C(=N/Cc1cccc(N(C)C)n1)NCC(=O)N(C)C.I
• InChI: InChI=1S/C21H38N6O.HI/c1-7-9-11-17(8-2)14-22-21(24-16-20(28)27(5)6)23-15-18-12-10-13-19(25-18)26(3)4;/h10,12-13,17H,7-9,11,14-16H2,1-6H3,(H2,22,23,24);1H
• InChIKey: VAXFSXWFJYXGDC-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 72.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.49
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110036038) is 2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCCCC(CC)CN/C(=N/Cc1cccc(N(C)C)n1)NCC(=O)N(C)C.I.

What is the InChIKey of 2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is VAXFSXWFJYXGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6O.HI/c1-7-9-11-17(8-2)14-22-21(24-16-20(28)27(5)6)23-15-18-12-10-13-19(25-18)26(3)4;/h10,12-13,17H,7-9,11,14-16H2,1-6H3,(H2,22,23,24);1H.

What are the key properties of 2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 518.49 g/mol, XLogP of 3.11, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110036038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).