4-N-ethyl-2-N-[2-[[4-(ethylamino)-6-[2-[[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]-1,3,5-triazine-2,4,6-triamine

C20H36N18 — CID 122532302

IUPAC4-N-ethyl-2-N-[2-[[4-(ethylamino)-6-[2-[[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCNc1nc(N)nc(NCCNc2nc(NCC)nc(NCCNc3nc(NC)nc(NCC)n3)n2)n1
InChIInChI=1S/C20H36N18/c1-5-23-14-30-12(21)31-17(34-14)26-8-9-28-19-36-16(25-7-3)37-20(38-19)29-11-10-27-18-33-13(22-4)32-15(35-18)24-6-2/h5-11H2,1-4H3,(H4,21,23,26,30,31,34)(H3,22,24,27,32,33,35)(H3,25,28,29,36,37,38)
InChIKeyCXTXEPSXHZDPQN-UHFFFAOYSA-N
MW528.63 g/mol
LogP0.21
Rot. Bonds17

About 4-N-ethyl-2-N-[2-[[4-(ethylamino)-6-[2-[[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]-1,3,5-triazine-2,4,6-triamine

4-N-ethyl-2-N-[2-[[4-(ethylamino)-6-[2-[[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 122532302) has the molecular formula C20H36N18 and a molecular weight of 528.63 g/mol. Its IUPAC name is 4-N-ethyl-2-N-[2-[[4-(ethylamino)-6-[2-[[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-ethyl-2-N-[2-[[4-(ethylamino)-6-[2-[[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID122532302
Molecular FormulaC20H36N18
Molecular Weight528.63 g/mol
Exact Mass528.34
IUPAC Name4-N-ethyl-2-N-[2-[[4-(ethylamino)-6-[2-[[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCNc1nc(N)nc(NCCNc2nc(NCC)nc(NCCNc3nc(NC)nc(NCC)n3)n2)n1
InChIInChI=1S/C20H36N18/c1-5-23-14-30-12(21)31-17(34-14)26-8-9-28-19-36-16(25-7-3)37-20(38-19)29-11-10-27-18-33-13(22-4)32-15(35-18)24-6-2/h5-11H2,1-4H3,(H4,21,23,26,30,31,34)(H3,22,24,27,32,33,35)(H3,25,28,29,36,37,38)
InChIKeyCXTXEPSXHZDPQN-UHFFFAOYSA-N
XLogP0.21
TPSA238.27 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 50.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 4-N-ethyl-2-N-[2-[[4-(ethylamino)-6-[2-[[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]-1,3,5-triazine-2,4,6-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-[2-[[4-(ethylamino)-6-[2-[[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-ethyl-2-N-[2-[[4-(ethylamino)-6-[2-[[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]-1,3,5-triazine-2,4,6-triamine (CID 122532302) is 4-N-ethyl-2-N-[2-[[4-(ethylamino)-6-[2-[[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-ethyl-2-N-[2-[[4-(ethylamino)-6-[2-[[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-ethyl-2-N-[2-[[4-(ethylamino)-6-[2-[[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]-1,3,5-triazine-2,4,6-triamine is CCNc1nc(N)nc(NCCNc2nc(NCC)nc(NCCNc3nc(NC)nc(NCC)n3)n2)n1.
What is the InChIKey of 4-N-ethyl-2-N-[2-[[4-(ethylamino)-6-[2-[[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is CXTXEPSXHZDPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N18/c1-5-23-14-30-12(21)31-17(34-14)26-8-9-28-19-36-16(25-7-3)37-20(38-19)29-11-10-27-18-33-13(22-4)32-15(35-18)24-6-2/h5-11H2,1-4H3,(H4,21,23,26,30,31,34)(H3,22,24,27,32,33,35)(H3,25,28,29,36,37,38).
What are the key properties of 4-N-ethyl-2-N-[2-[[4-(ethylamino)-6-[2-[[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]-1,3,5-triazine-2,4,6-triamine?
4-N-ethyl-2-N-[2-[[4-(ethylamino)-6-[2-[[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 528.63 g/mol, XLogP of 0.21, 17 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-N-[2-[[4-(ethylamino)-6-[2-[[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 122532302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).