1-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C23H35IN6S — CID 111012878

About 1-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111012878) has the molecular formula C23H35IN6S and a molecular weight of 554.55 g/mol. Its IUPAC name is 1-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111012878
• Molecular Formula: C23H35IN6S
• Molecular Weight: 554.55 g/mol
• Exact Mass: 554.17
• IUPAC Name: 1-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnc(N2CCCC2)c1)NCC(c1cccs1)N1CCCC1.I
• InChI: InChI=1S/C23H34N6S.HI/c1-2-24-23(26-17-19-9-10-25-22(16-19)29-13-5-6-14-29)27-18-20(21-8-7-15-30-21)28-11-3-4-12-28;/h7-10,15-16,20H,2-6,11-14,17-18H2,1H3,(H2,24,26,27);1H
• InChIKey: WBNTZELXVQGPLP-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 55.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.55
LogP ≤ 5	4.25
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-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111012878) is 1-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(N2CCCC2)c1)NCC(c1cccs1)N1CCCC1.I.

What is the InChIKey of 1-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The InChIKey is WBNTZELXVQGPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6S.HI/c1-2-24-23(26-17-19-9-10-25-22(16-19)29-13-5-6-14-29)27-18-20(21-8-7-15-30-21)28-11-3-4-12-28;/h7-10,15-16,20H,2-6,11-14,17-18H2,1H3,(H2,24,26,27);1H.

What are the key properties of 1-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

1-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 554.55 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111012878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).