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

C28H57ClN14 — CID 45261574

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

2-N-[3-[12-[3-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]dodecylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride (PubChem CID 45261574) has the molecular formula C28H57ClN14 and a molecular weight of 625.32 g/mol. Its IUPAC name is 2-N-[3-[12-[3-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]dodecylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride.

Molecular Properties

• Compound Name: 2-N-[3-[12-[3-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]dodecylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
• PubChem CID: 45261574
• Molecular Formula: C28H57ClN14
• Molecular Weight: 625.32 g/mol
• Exact Mass: 624.46
• IUPAC Name: 2-N-[3-[12-[3-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]dodecylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
• SMILES: CNc1nc(NC)nc(NCCCNCCCCCCCCCCCCNCCCNc2nc(NC)nc(NC)n2)n1.Cl
• InChI: InChI=1S/C28H56N14.ClH/c1-29-23-37-24(30-2)40-27(39-23)35-21-15-19-33-17-13-11-9-7-5-6-8-10-12-14-18-34-20-16-22-36-28-41-25(31-3)38-26(32-4)42-28;/h33-34H,5-22H2,1-4H3,(H3,29,30,35,37,39,40)(H3,31,32,36,38,41,42);1H
• InChIKey: KPUUGPJTBSMYJE-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 173.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	625.32
LogP ≤ 5	4.03
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-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]dodecylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride?

The IUPAC name of 2-N-[3-[12-[3-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]dodecylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride (CID 45261574) is 2-N-[3-[12-[3-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]dodecylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride.

What is the SMILES notation for 2-N-[3-[12-[3-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]dodecylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride?

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

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

The InChIKey is KPUUGPJTBSMYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56N14.ClH/c1-29-23-37-24(30-2)40-27(39-23)35-21-15-19-33-17-13-11-9-7-5-6-8-10-12-14-18-34-20-16-22-36-28-41-25(31-3)38-26(32-4)42-28;/h33-34H,5-22H2,1-4H3,(H3,29,30,35,37,39,40)(H3,31,32,36,38,41,42);1H.

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

2-N-[3-[12-[3-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]dodecylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride has a molecular weight of 625.32 g/mol, XLogP of 4.03, 27 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-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]dodecylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride is sourced from PubChem (CID 45261574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).