2-N-[3-[12-[3-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]dodecylamino]propyl]-4-N-methyl-1,3,5-triazine-2,4,6-triamine;hydrochloride

C26H53ClN14 — CID 45261636

About 2-N-[3-[12-[3-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]dodecylamino]propyl]-4-N-methyl-1,3,5-triazine-2,4,6-triamine;hydrochloride

2-N-[3-[12-[3-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]dodecylamino]propyl]-4-N-methyl-1,3,5-triazine-2,4,6-triamine;hydrochloride (PubChem CID 45261636) has the molecular formula C26H53ClN14 and a molecular weight of 597.26 g/mol. Its IUPAC name is 2-N-[3-[12-[3-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]dodecylamino]propyl]-4-N-methyl-1,3,5-triazine-2,4,6-triamine;hydrochloride.

Molecular Properties

• Compound Name: 2-N-[3-[12-[3-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]dodecylamino]propyl]-4-N-methyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
• PubChem CID: 45261636
• Molecular Formula: C26H53ClN14
• Molecular Weight: 597.26 g/mol
• Exact Mass: 596.43
• IUPAC Name: 2-N-[3-[12-[3-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]dodecylamino]propyl]-4-N-methyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
• SMILES: CNc1nc(N)nc(NCCCNCCCCCCCCCCCCNCCCNc2nc(N)nc(NC)n2)n1.Cl
• InChI: InChI=1S/C26H52N14.ClH/c1-29-23-35-21(27)37-25(39-23)33-19-13-17-31-15-11-9-7-5-3-4-6-8-10-12-16-32-18-14-20-34-26-38-22(28)36-24(30-2)40-26;/h31-32H,3-20H2,1-2H3,(H4,27,29,33,35,37,39)(H4,28,30,34,36,38,40);1H
• InChIKey: FHQHGMSMKRXWLJ-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 201.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.26
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]dodecylamino]propyl]-4-N-methyl-1,3,5-triazine-2,4,6-triamine;hydrochloride?

The IUPAC name of 2-N-[3-[12-[3-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]dodecylamino]propyl]-4-N-methyl-1,3,5-triazine-2,4,6-triamine;hydrochloride (CID 45261636) is 2-N-[3-[12-[3-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]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-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]dodecylamino]propyl]-4-N-methyl-1,3,5-triazine-2,4,6-triamine;hydrochloride?

The canonical SMILES for 2-N-[3-[12-[3-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]dodecylamino]propyl]-4-N-methyl-1,3,5-triazine-2,4,6-triamine;hydrochloride is CNc1nc(N)nc(NCCCNCCCCCCCCCCCCNCCCNc2nc(N)nc(NC)n2)n1.Cl.

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

The InChIKey is FHQHGMSMKRXWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52N14.ClH/c1-29-23-35-21(27)37-25(39-23)33-19-13-17-31-15-11-9-7-5-3-4-6-8-10-12-16-32-18-14-20-34-26-38-22(28)36-24(30-2)40-26;/h31-32H,3-20H2,1-2H3,(H4,27,29,33,35,37,39)(H4,28,30,34,36,38,40);1H.

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

2-N-[3-[12-[3-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]dodecylamino]propyl]-4-N-methyl-1,3,5-triazine-2,4,6-triamine;hydrochloride has a molecular weight of 597.26 g/mol, XLogP of 3.11, 25 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3-[12-[3-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]dodecylamino]propyl]-4-N-methyl-1,3,5-triazine-2,4,6-triamine;hydrochloride is sourced from PubChem (CID 45261636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).