1-N',4-N'-bis[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butyl]benzene-1,4-dicarboximidamide;dihydrochloride

C22H36Cl2N16 — CID 71765990

About 1-N',4-N'-bis[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butyl]benzene-1,4-dicarboximidamide;dihydrochloride

1-N',4-N'-bis[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butyl]benzene-1,4-dicarboximidamide;dihydrochloride (PubChem CID 71765990) has the molecular formula C22H36Cl2N16 and a molecular weight of 595.55 g/mol. Its IUPAC name is 1-N',4-N'-bis[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butyl]benzene-1,4-dicarboximidamide;dihydrochloride.

Molecular Properties

• Compound Name: 1-N',4-N'-bis[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butyl]benzene-1,4-dicarboximidamide;dihydrochloride
• PubChem CID: 71765990
• Molecular Formula: C22H36Cl2N16
• Molecular Weight: 595.55 g/mol
• Exact Mass: 594.27
• IUPAC Name: 1-N',4-N'-bis[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butyl]benzene-1,4-dicarboximidamide;dihydrochloride
• SMILES: Cl.Cl.N/C(=N\CCCCNc1nc(N)nc(N)n1)c1ccc(/C(N)=N/CCCCNc2nc(N)nc(N)n2)cc1
• InChI: InChI=1S/C22H34N16.2ClH/c23-15(29-9-1-3-11-31-21-35-17(25)33-18(26)36-21)13-5-7-14(8-6-13)16(24)30-10-2-4-12-32-22-37-19(27)34-20(28)38-22;;/h5-8H,1-4,9-12H2,(H2,23,29)(H2,24,30)(H5,25,26,31,33,35,36)(H5,27,28,32,34,37,38);2*1H
• InChIKey: FTLBOZMJMFLKCG-UHFFFAOYSA-N
• XLogP: 0.42
• TPSA: 282.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	595.55
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N',4-N'-bis[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butyl]benzene-1,4-dicarboximidamide;dihydrochloride?

The IUPAC name of 1-N',4-N'-bis[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butyl]benzene-1,4-dicarboximidamide;dihydrochloride (CID 71765990) is 1-N',4-N'-bis[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butyl]benzene-1,4-dicarboximidamide;dihydrochloride.

What is the SMILES notation for 1-N',4-N'-bis[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butyl]benzene-1,4-dicarboximidamide;dihydrochloride?

The canonical SMILES for 1-N',4-N'-bis[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butyl]benzene-1,4-dicarboximidamide;dihydrochloride is Cl.Cl.N/C(=N\CCCCNc1nc(N)nc(N)n1)c1ccc(/C(N)=N/CCCCNc2nc(N)nc(N)n2)cc1.

What is the InChIKey of 1-N',4-N'-bis[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butyl]benzene-1,4-dicarboximidamide;dihydrochloride?

The InChIKey is FTLBOZMJMFLKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N16.2ClH/c23-15(29-9-1-3-11-31-21-35-17(25)33-18(26)36-21)13-5-7-14(8-6-13)16(24)30-10-2-4-12-32-22-37-19(27)34-20(28)38-22;;/h5-8H,1-4,9-12H2,(H2,23,29)(H2,24,30)(H5,25,26,31,33,35,36)(H5,27,28,32,34,37,38);2*1H.

What are the key properties of 1-N',4-N'-bis[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butyl]benzene-1,4-dicarboximidamide;dihydrochloride?

1-N',4-N'-bis[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butyl]benzene-1,4-dicarboximidamide;dihydrochloride has a molecular weight of 595.55 g/mol, XLogP of 0.42, 14 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N',4-N'-bis[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butyl]benzene-1,4-dicarboximidamide;dihydrochloride is sourced from PubChem (CID 71765990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).