1-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C26H35IN6 — CID 111776403

About 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111776403) has the molecular formula C26H35IN6 and a molecular weight of 558.51 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111776403
• Molecular Formula: C26H35IN6
• Molecular Weight: 558.51 g/mol
• Exact Mass: 558.20
• IUPAC Name: 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(CN2CCCC2)cc1)NCc1cc(N(C)C)nc2ccccc12.I
• InChI: InChI=1S/C26H34N6.HI/c1-27-26(28-17-20-10-12-21(13-11-20)19-32-14-6-7-15-32)29-18-22-16-25(31(2)3)30-24-9-5-4-8-23(22)24;/h4-5,8-13,16H,6-7,14-15,17-19H2,1-3H3,(H2,27,28,29);1H
• InChIKey: HVPYKULGBUXJCT-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 55.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.51
LogP ≤ 5	4.38
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 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111776403) is 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(CN2CCCC2)cc1)NCc1cc(N(C)C)nc2ccccc12.I.

What is the InChIKey of 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is HVPYKULGBUXJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6.HI/c1-27-26(28-17-20-10-12-21(13-11-20)19-32-14-6-7-15-32)29-18-22-16-25(31(2)3)30-24-9-5-4-8-23(22)24;/h4-5,8-13,16H,6-7,14-15,17-19H2,1-3H3,(H2,27,28,29);1H.

What are the key properties of 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

1-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 558.51 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111776403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).