2-(azidomethyl)furan;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;methane;5-pent-4-ynyl-1H-imidazol-2-amine;dihydrochloride

C27H38Cl2N12O2 — CID 157273133

About 2-(azidomethyl)furan;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;methane;5-pent-4-ynyl-1H-imidazol-2-amine;dihydrochloride

2-(azidomethyl)furan;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;methane;5-pent-4-ynyl-1H-imidazol-2-amine;dihydrochloride (PubChem CID 157273133) has the molecular formula C27H38Cl2N12O2 and a molecular weight of 633.59 g/mol. Its IUPAC name is 2-(azidomethyl)furan;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;methane;5-pent-4-ynyl-1H-imidazol-2-amine;dihydrochloride.

Molecular Properties

• Compound Name: 2-(azidomethyl)furan;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;methane;5-pent-4-ynyl-1H-imidazol-2-amine;dihydrochloride
• PubChem CID: 157273133
• Molecular Formula: C27H38Cl2N12O2
• Molecular Weight: 633.59 g/mol
• Exact Mass: 632.26
• IUPAC Name: 2-(azidomethyl)furan;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;methane;5-pent-4-ynyl-1H-imidazol-2-amine;dihydrochloride
• SMILES: C.C#CCCCc1cnc(N)[nH]1.Cl.Cl.Nc1ncc(CCCc2cn(Cc3ccco3)nn2)[nH]1.[N-]=[N+]=NCc1ccco1
• InChI: InChI=1S/C13H16N6O.C8H11N3.C5H5N3O.CH4.2ClH/c14-13-15-7-10(16-13)3-1-4-11-8-19(18-17-11)9-12-5-2-6-20-12;1-2-3-4-5-7-6-10-8(9)11-7;6-8-7-4-5-2-1-3-9-5;;;/h2,5-8H,1,3-4,9H2,(H3,14,15,16);1,6H,3-5H2,(H3,9,10,11);1-3H,4H2;1H4;2*1H
• InChIKey: LVGKPCVMMCHKJS-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 215.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.59
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)furan;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;methane;5-pent-4-ynyl-1H-imidazol-2-amine;dihydrochloride?

The IUPAC name of 2-(azidomethyl)furan;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;methane;5-pent-4-ynyl-1H-imidazol-2-amine;dihydrochloride (CID 157273133) is 2-(azidomethyl)furan;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;methane;5-pent-4-ynyl-1H-imidazol-2-amine;dihydrochloride.

What is the SMILES notation for 2-(azidomethyl)furan;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;methane;5-pent-4-ynyl-1H-imidazol-2-amine;dihydrochloride?

The canonical SMILES for 2-(azidomethyl)furan;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;methane;5-pent-4-ynyl-1H-imidazol-2-amine;dihydrochloride is C.C#CCCCc1cnc(N)[nH]1.Cl.Cl.Nc1ncc(CCCc2cn(Cc3ccco3)nn2)[nH]1.[N-]=[N+]=NCc1ccco1.

What is the InChIKey of 2-(azidomethyl)furan;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;methane;5-pent-4-ynyl-1H-imidazol-2-amine;dihydrochloride?

The InChIKey is LVGKPCVMMCHKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O.C8H11N3.C5H5N3O.CH4.2ClH/c14-13-15-7-10(16-13)3-1-4-11-8-19(18-17-11)9-12-5-2-6-20-12;1-2-3-4-5-7-6-10-8(9)11-7;6-8-7-4-5-2-1-3-9-5;;;/h2,5-8H,1,3-4,9H2,(H3,14,15,16);1,6H,3-5H2,(H3,9,10,11);1-3H,4H2;1H4;2*1H.

What are the key properties of 2-(azidomethyl)furan;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;methane;5-pent-4-ynyl-1H-imidazol-2-amine;dihydrochloride?

2-(azidomethyl)furan;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;methane;5-pent-4-ynyl-1H-imidazol-2-amine;dihydrochloride has a molecular weight of 633.59 g/mol, XLogP of 5.92, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azidomethyl)furan;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;methane;5-pent-4-ynyl-1H-imidazol-2-amine;dihydrochloride is sourced from PubChem (CID 157273133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).