1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide

C19H36IN5OS — CID 111931825

About 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide

1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (PubChem CID 111931825) has the molecular formula C19H36IN5OS and a molecular weight of 509.50 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
• PubChem CID: 111931825
• Molecular Formula: C19H36IN5OS
• Molecular Weight: 509.50 g/mol
• Exact Mass: 509.17
• IUPAC Name: 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCC(c1cccs1)N(C)C)NCC(C(C)C)N1CCOCC1.I
• InChI: InChI=1S/C19H35N5OS.HI/c1-15(2)16(24-8-10-25-11-9-24)13-21-19(20-3)22-14-17(23(4)5)18-7-6-12-26-18;/h6-7,12,15-17H,8-11,13-14H2,1-5H3,(H2,20,21,22);1H
• InChIKey: CTTGREUUWZDJDR-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.50
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (CID 111931825) is 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is C/N=C(\NCC(c1cccs1)N(C)C)NCC(C(C)C)N1CCOCC1.I.

What is the InChIKey of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?

The InChIKey is CTTGREUUWZDJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5OS.HI/c1-15(2)16(24-8-10-25-11-9-24)13-21-19(20-3)22-14-17(23(4)5)18-7-6-12-26-18;/h6-7,12,15-17H,8-11,13-14H2,1-5H3,(H2,20,21,22);1H.

What are the key properties of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?

1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide has a molecular weight of 509.50 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111931825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).