[[4-[bis(octadecoxymethyl)amino]-6-[hydroxymethyl(octadecoxymethyl)amino]-1,3,5-triazin-2-yl]-(octadecoxymethyl)amino]methanol

C81H162N6O6 — CID 121232749

IUPAC[[4-[bis(octadecoxymethyl)amino]-6-[hydroxymethyl(octadecoxymethyl)amino]-1,3,5-triazin-2-yl]-(octadecoxymethyl)amino]methanol
SMILESCCCCCCCCCCCCCCCCCCOCN(CO)c1nc(N(CO)COCCCCCCCCCCCCCCCCCC)nc(N(COCCCCCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC)n1
InChIInChI=1S/C81H162N6O6/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-90-75-85(73-88)79-82-80(86(74-89)76-91-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)84-81(83-79)87(77-92-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)78-93-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h88-89H,5-78H2,1-4H3
InChIKeyGHGLYLCQKUJJNV-UHFFFAOYSA-N
MW1316.22 g/mol
LogP25.13
Rot. Bonds81

About [[4-[bis(octadecoxymethyl)amino]-6-[hydroxymethyl(octadecoxymethyl)amino]-1,3,5-triazin-2-yl]-(octadecoxymethyl)amino]methanol

[[4-[bis(octadecoxymethyl)amino]-6-[hydroxymethyl(octadecoxymethyl)amino]-1,3,5-triazin-2-yl]-(octadecoxymethyl)amino]methanol (PubChem CID 121232749) has the molecular formula C81H162N6O6 and a molecular weight of 1316.22 g/mol. Its IUPAC name is [[4-[bis(octadecoxymethyl)amino]-6-[hydroxymethyl(octadecoxymethyl)amino]-1,3,5-triazin-2-yl]-(octadecoxymethyl)amino]methanol.

Molecular Properties

Compound Name[[4-[bis(octadecoxymethyl)amino]-6-[hydroxymethyl(octadecoxymethyl)amino]-1,3,5-triazin-2-yl]-(octadecoxymethyl)amino]methanol
PubChem CID121232749
Molecular FormulaC81H162N6O6
Molecular Weight1316.22 g/mol
Exact Mass1315.26
IUPAC Name[[4-[bis(octadecoxymethyl)amino]-6-[hydroxymethyl(octadecoxymethyl)amino]-1,3,5-triazin-2-yl]-(octadecoxymethyl)amino]methanol
SMILESCCCCCCCCCCCCCCCCCCOCN(CO)c1nc(N(CO)COCCCCCCCCCCCCCCCCCC)nc(N(COCCCCCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC)n1
InChIInChI=1S/C81H162N6O6/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-90-75-85(73-88)79-82-80(86(74-89)76-91-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)84-81(83-79)87(77-92-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)78-93-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h88-89H,5-78H2,1-4H3
InChIKeyGHGLYLCQKUJJNV-UHFFFAOYSA-N
XLogP25.13
TPSA125.77 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds81
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001316.22
LogP ≤ 525.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-Octadecanol, reaction products with hexakis(methoxymethyl)melamine and triethanolamine
CID 172181
1,3,5-Triazine-2,4,6-triamine, N,N',N''-tris(methoxymethyl)-N,N',N''-tris[(octadecyloxy)methyl]-
CID 106496
Ethanaminium, 2-(((4,6-bis(((eicosyloxy)methyl)(methoxymethyl)amino)-1,3,5-triazin-2-yl)(methoxymethyl)amino)methoxy)-N-ethyl-N,N-bis(2-hydroxyethyl)-, ethyl sulfate (1:1)
CID 174903
N,N,N',N',N''-pentakis(methoxymethyl)-N''-[(octadecyloxy)methyl]-1,3,5-triazine-2,4,6-triamine
CID 118650
2-N-[difluoro(heptoxy)methyl]-2-N,4-N,4-N,6-N,6-N-pentakis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 18431957
2,4,6-Tri-dodecyloxy-s-triazine
CID 543725
2,4,6-Tris-decoxy-1,3,5-triazine
CID 70616371
2-[[[4,6-Bis[icosoxymethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methoxy]ethyl-ethyl-bis(2-hydroxyethyl)azanium
CID 174904
Methanol, (4,6-bis(bis(butoxymethyl)amino)-s-triazin-2-ylimino)di-
CID 3057352
N,N,N',N',N'',N''-Hexakis(((2-octyldodecyl)oxy)methyl)-1,3,5-triazine-2,4,6-triamine
CID 11970882
4-N,6-N,6-N-tris(methoxymethyl)-2-N,2-N,4-N-tris(octadecoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 21118155
((4-((Hydroxymethyl)(methoxymethyl)amino)-6-((methoxymethyl)((octadecyloxy)methyl)amino)-1,3,5-triazin-2-yl)((octadecyloxy)methyl)amino)methanol, diether with methanol and octadecan-1-ol
CID 44145307

Frequently Asked Questions

What is the IUPAC name of [[4-[bis(octadecoxymethyl)amino]-6-[hydroxymethyl(octadecoxymethyl)amino]-1,3,5-triazin-2-yl]-(octadecoxymethyl)amino]methanol?
The IUPAC name of [[4-[bis(octadecoxymethyl)amino]-6-[hydroxymethyl(octadecoxymethyl)amino]-1,3,5-triazin-2-yl]-(octadecoxymethyl)amino]methanol (CID 121232749) is [[4-[bis(octadecoxymethyl)amino]-6-[hydroxymethyl(octadecoxymethyl)amino]-1,3,5-triazin-2-yl]-(octadecoxymethyl)amino]methanol.
What is the SMILES notation for [[4-[bis(octadecoxymethyl)amino]-6-[hydroxymethyl(octadecoxymethyl)amino]-1,3,5-triazin-2-yl]-(octadecoxymethyl)amino]methanol?
The canonical SMILES for [[4-[bis(octadecoxymethyl)amino]-6-[hydroxymethyl(octadecoxymethyl)amino]-1,3,5-triazin-2-yl]-(octadecoxymethyl)amino]methanol is CCCCCCCCCCCCCCCCCCOCN(CO)c1nc(N(CO)COCCCCCCCCCCCCCCCCCC)nc(N(COCCCCCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC)n1.
What is the InChIKey of [[4-[bis(octadecoxymethyl)amino]-6-[hydroxymethyl(octadecoxymethyl)amino]-1,3,5-triazin-2-yl]-(octadecoxymethyl)amino]methanol?
The InChIKey is GHGLYLCQKUJJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H162N6O6/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-90-75-85(73-88)79-82-80(86(74-89)76-91-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)84-81(83-79)87(77-92-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)78-93-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h88-89H,5-78H2,1-4H3.
What are the key properties of [[4-[bis(octadecoxymethyl)amino]-6-[hydroxymethyl(octadecoxymethyl)amino]-1,3,5-triazin-2-yl]-(octadecoxymethyl)amino]methanol?
[[4-[bis(octadecoxymethyl)amino]-6-[hydroxymethyl(octadecoxymethyl)amino]-1,3,5-triazin-2-yl]-(octadecoxymethyl)amino]methanol has a molecular weight of 1316.22 g/mol, XLogP of 25.13, 81 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[bis(octadecoxymethyl)amino]-6-[hydroxymethyl(octadecoxymethyl)amino]-1,3,5-triazin-2-yl]-(octadecoxymethyl)amino]methanol is sourced from PubChem (CID 121232749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).