2-N-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-N-[4-[[4-[bis[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]amino]phenoxy]methoxy]phenyl]-4-N-octyl-1,3,5-triazine-2,4,6-triamine

C57H90N22O2 — CID 20760959

IUPAC2-N-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-N-[4-[[4-[bis[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]amino]phenoxy]methoxy]phenyl]-4-N-octyl-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCNc1nc(N)nc(N(c2ccc(OCOc3ccc(N(c4nc(N)nc(NCCCCCCCC)n4)c4nc(N)nc(NCCCCCCCC)n4)cc3)cc2)c2nc(N)nc(NCCCCCCCC)n2)n1
InChIInChI=1S/C57H90N22O2/c1-5-9-13-17-21-25-37-62-50-66-46(58)70-54(74-50)78(55-71-47(59)67-51(75-55)63-38-26-22-18-14-10-6-2)42-29-33-44(34-30-42)80-41-81-45-35-31-43(32-36-45)79(56-72-48(60)68-52(76-56)64-39-27-23-19-15-11-7-3)57-73-49(61)69-53(77-57)65-40-28-24-20-16-12-8-4/h29-36H,5-28,37-41H2,1-4H3,(H3,58,62,66,70,74)(H3,59,63,67,71,75)(H3,60,64,68,72,76)(H3,61,65,69,73,77)
InChIKeyQBFVJYCBAOFJHE-UHFFFAOYSA-N
MW1115.50 g/mol
LogP12.20
Rot. Bonds42

About 2-N-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-N-[4-[[4-[bis[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]amino]phenoxy]methoxy]phenyl]-4-N-octyl-1,3,5-triazine-2,4,6-triamine

2-N-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-N-[4-[[4-[bis[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]amino]phenoxy]methoxy]phenyl]-4-N-octyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 20760959) has the molecular formula C57H90N22O2 and a molecular weight of 1115.50 g/mol. Its IUPAC name is 2-N-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-N-[4-[[4-[bis[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]amino]phenoxy]methoxy]phenyl]-4-N-octyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-N-[4-[[4-[bis[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]amino]phenoxy]methoxy]phenyl]-4-N-octyl-1,3,5-triazine-2,4,6-triamine
PubChem CID20760959
Molecular FormulaC57H90N22O2
Molecular Weight1115.50 g/mol
Exact Mass1114.76
IUPAC Name2-N-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-N-[4-[[4-[bis[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]amino]phenoxy]methoxy]phenyl]-4-N-octyl-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCNc1nc(N)nc(N(c2ccc(OCOc3ccc(N(c4nc(N)nc(NCCCCCCCC)n4)c4nc(N)nc(NCCCCCCCC)n4)cc3)cc2)c2nc(N)nc(NCCCCCCCC)n2)n1
InChIInChI=1S/C57H90N22O2/c1-5-9-13-17-21-25-37-62-50-66-46(58)70-54(74-50)78(55-71-47(59)67-51(75-55)63-38-26-22-18-14-10-6-2)42-29-33-44(34-30-42)80-41-81-45-35-31-43(32-36-45)79(56-72-48(60)68-52(76-56)64-39-27-23-19-15-11-7-3)57-73-49(61)69-53(77-57)65-40-28-24-20-16-12-8-4/h29-36H,5-28,37-41H2,1-4H3,(H3,58,62,66,70,74)(H3,59,63,67,71,75)(H3,60,64,68,72,76)(H3,61,65,69,73,77)
InChIKeyQBFVJYCBAOFJHE-UHFFFAOYSA-N
XLogP12.20
TPSA331.82 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds42
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001115.50
LogP ≤ 512.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-N-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-N-[4-[[4-[bis[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]amino]phenoxy]methoxy]phenyl]-4-N-octyl-1,3,5-triazine-2,4,6-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-N-[4-[[4-[bis[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]amino]phenoxy]methoxy]phenyl]-4-N-octyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-N-[4-[[4-[bis[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]amino]phenoxy]methoxy]phenyl]-4-N-octyl-1,3,5-triazine-2,4,6-triamine (CID 20760959) is 2-N-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-N-[4-[[4-[bis[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]amino]phenoxy]methoxy]phenyl]-4-N-octyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-N-[4-[[4-[bis[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]amino]phenoxy]methoxy]phenyl]-4-N-octyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-N-[4-[[4-[bis[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]amino]phenoxy]methoxy]phenyl]-4-N-octyl-1,3,5-triazine-2,4,6-triamine is CCCCCCCCNc1nc(N)nc(N(c2ccc(OCOc3ccc(N(c4nc(N)nc(NCCCCCCCC)n4)c4nc(N)nc(NCCCCCCCC)n4)cc3)cc2)c2nc(N)nc(NCCCCCCCC)n2)n1.
What is the InChIKey of 2-N-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-N-[4-[[4-[bis[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]amino]phenoxy]methoxy]phenyl]-4-N-octyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is QBFVJYCBAOFJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H90N22O2/c1-5-9-13-17-21-25-37-62-50-66-46(58)70-54(74-50)78(55-71-47(59)67-51(75-55)63-38-26-22-18-14-10-6-2)42-29-33-44(34-30-42)80-41-81-45-35-31-43(32-36-45)79(56-72-48(60)68-52(76-56)64-39-27-23-19-15-11-7-3)57-73-49(61)69-53(77-57)65-40-28-24-20-16-12-8-4/h29-36H,5-28,37-41H2,1-4H3,(H3,58,62,66,70,74)(H3,59,63,67,71,75)(H3,60,64,68,72,76)(H3,61,65,69,73,77).
What are the key properties of 2-N-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-N-[4-[[4-[bis[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]amino]phenoxy]methoxy]phenyl]-4-N-octyl-1,3,5-triazine-2,4,6-triamine?
2-N-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-N-[4-[[4-[bis[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]amino]phenoxy]methoxy]phenyl]-4-N-octyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 1115.50 g/mol, XLogP of 12.20, 42 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-N-[4-[[4-[bis[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]amino]phenoxy]methoxy]phenyl]-4-N-octyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 20760959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).