N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(5-ethylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide

C22H34IN5OS — CID 111956696

About N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(5-ethylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide

N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(5-ethylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111956696) has the molecular formula C22H34IN5OS and a molecular weight of 543.52 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(5-ethylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(5-ethylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
• PubChem CID: 111956696
• Molecular Formula: C22H34IN5OS
• Molecular Weight: 543.52 g/mol
• Exact Mass: 543.15
• IUPAC Name: N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(5-ethylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)NCc1ccc(CC)s1.I
• InChI: InChI=1S/C22H33N5OS.HI/c1-5-19-10-11-20(29-19)16-26-22(23-6-2)25-15-17-8-7-9-18(14-17)21(28)24-12-13-27(3)4;/h7-11,14H,5-6,12-13,15-16H2,1-4H3,(H,24,28)(H2,23,25,26);1H
• InChIKey: JKYIRIKQNQEUBI-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.52
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
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 N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(5-ethylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(5-ethylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide (CID 111956696) is N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(5-ethylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(5-ethylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(5-ethylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)NCc1ccc(CC)s1.I.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(5-ethylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?

The InChIKey is JKYIRIKQNQEUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5OS.HI/c1-5-19-10-11-20(29-19)16-26-22(23-6-2)25-15-17-8-7-9-18(14-17)21(28)24-12-13-27(3)4;/h7-11,14H,5-6,12-13,15-16H2,1-4H3,(H,24,28)(H2,23,25,26);1H.

What are the key properties of N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(5-ethylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?

N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(5-ethylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 543.52 g/mol, XLogP of 3.48, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(5-ethylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111956696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).