2-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-4-N-methyl-1,3,5-triazine-2,4,6-triamine;hydrochloride

C22H48ClN9 — CID 45261578

About 2-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-4-N-methyl-1,3,5-triazine-2,4,6-triamine;hydrochloride

2-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-4-N-methyl-1,3,5-triazine-2,4,6-triamine;hydrochloride (PubChem CID 45261578) has the molecular formula C22H48ClN9 and a molecular weight of 474.14 g/mol. Its IUPAC name is 2-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-4-N-methyl-1,3,5-triazine-2,4,6-triamine;hydrochloride.

Molecular Properties

• Compound Name: 2-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-4-N-methyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
• PubChem CID: 45261578
• Molecular Formula: C22H48ClN9
• Molecular Weight: 474.14 g/mol
• Exact Mass: 473.37
• IUPAC Name: 2-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-4-N-methyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
• SMILES: CNc1nc(N)nc(NCCCNCCCCCCCCCCCCNCCCN)n1.Cl
• InChI: InChI=1S/C22H47N9.ClH/c1-25-21-29-20(24)30-22(31-21)28-19-13-18-27-16-11-9-7-5-3-2-4-6-8-10-15-26-17-12-14-23;/h26-27H,2-19,23H2,1H3,(H4,24,25,28,29,30,31);1H
• InChIKey: RPIKZYFTQLFWSM-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 138.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.14
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-4-N-methyl-1,3,5-triazine-2,4,6-triamine;hydrochloride?

The IUPAC name of 2-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-4-N-methyl-1,3,5-triazine-2,4,6-triamine;hydrochloride (CID 45261578) is 2-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-4-N-methyl-1,3,5-triazine-2,4,6-triamine;hydrochloride.

What is the SMILES notation for 2-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-4-N-methyl-1,3,5-triazine-2,4,6-triamine;hydrochloride?

The canonical SMILES for 2-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-4-N-methyl-1,3,5-triazine-2,4,6-triamine;hydrochloride is CNc1nc(N)nc(NCCCNCCCCCCCCCCCCNCCCN)n1.Cl.

What is the InChIKey of 2-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-4-N-methyl-1,3,5-triazine-2,4,6-triamine;hydrochloride?

The InChIKey is RPIKZYFTQLFWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47N9.ClH/c1-25-21-29-20(24)30-22(31-21)28-19-13-18-27-16-11-9-7-5-3-2-4-6-8-10-15-26-17-12-14-23;/h26-27H,2-19,23H2,1H3,(H4,24,25,28,29,30,31);1H.

What are the key properties of 2-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-4-N-methyl-1,3,5-triazine-2,4,6-triamine;hydrochloride?

2-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-4-N-methyl-1,3,5-triazine-2,4,6-triamine;hydrochloride has a molecular weight of 474.14 g/mol, XLogP of 3.15, 22 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-4-N-methyl-1,3,5-triazine-2,4,6-triamine;hydrochloride is sourced from PubChem (CID 45261578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).