2-N-[12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecyl]-1,3,5-triazine-2,4,6-triamine

C18H34N12 — CID 6454306

About 2-N-[12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecyl]-1,3,5-triazine-2,4,6-triamine

2-N-[12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 6454306) has the molecular formula C18H34N12 and a molecular weight of 418.55 g/mol. Its IUPAC name is 2-N-[12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N-[12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecyl]-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 6454306
• Molecular Formula: C18H34N12
• Molecular Weight: 418.55 g/mol
• Exact Mass: 418.30
• IUPAC Name: 2-N-[12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecyl]-1,3,5-triazine-2,4,6-triamine
• SMILES: Nc1nc(N)nc(NCCCCCCCCCCCCNc2nc(N)nc(N)n2)n1
• InChI: InChI=1S/C18H34N12/c19-13-25-14(20)28-17(27-13)23-11-9-7-5-3-1-2-4-6-8-10-12-24-18-29-15(21)26-16(22)30-18/h1-12H2,(H5,19,20,23,25,27,28)(H5,21,22,24,26,29,30)
• InChIKey: DVBLMQVWQDZIIF-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 205.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	418.55
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecyl]-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 2-N-[12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecyl]-1,3,5-triazine-2,4,6-triamine (CID 6454306) is 2-N-[12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecyl]-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 2-N-[12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecyl]-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 2-N-[12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecyl]-1,3,5-triazine-2,4,6-triamine is Nc1nc(N)nc(NCCCCCCCCCCCCNc2nc(N)nc(N)n2)n1.

What is the InChIKey of 2-N-[12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecyl]-1,3,5-triazine-2,4,6-triamine?

The InChIKey is DVBLMQVWQDZIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N12/c19-13-25-14(20)28-17(27-13)23-11-9-7-5-3-1-2-4-6-8-10-12-24-18-29-15(21)26-16(22)30-18/h1-12H2,(H5,19,20,23,25,27,28)(H5,21,22,24,26,29,30).

What are the key properties of 2-N-[12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecyl]-1,3,5-triazine-2,4,6-triamine?

2-N-[12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 418.55 g/mol, XLogP of 1.81, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 6454306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).