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

C25H50N6O6 — CID 3057352

IUPAC[[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol
SMILESCCCCOCN(COCCCC)c1nc(N(CO)CO)nc(N(COCCCC)COCCCC)n1
InChIInChI=1S/C25H50N6O6/c1-5-9-13-34-19-30(20-35-14-10-6-2)24-26-23(29(17-32)18-33)27-25(28-24)31(21-36-15-11-7-3)22-37-16-12-8-4/h32-33H,5-22H2,1-4H3
InChIKeyVTUAPWNTTCBHIA-UHFFFAOYSA-N
MW530.71 g/mol
LogP3.29
Rot. Bonds25

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

[[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol (PubChem CID 3057352) has the molecular formula C25H50N6O6 and a molecular weight of 530.71 g/mol. Its IUPAC name is [[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol.

Molecular Properties

Compound Name[[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol
PubChem CID3057352
Molecular FormulaC25H50N6O6
Molecular Weight530.71 g/mol
Exact Mass530.38
IUPAC Name[[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol
SMILESCCCCOCN(COCCCC)c1nc(N(CO)CO)nc(N(COCCCC)COCCCC)n1
InChIInChI=1S/C25H50N6O6/c1-5-9-13-34-19-30(20-35-14-10-6-2)24-26-23(29(17-32)18-33)27-25(28-24)31(21-36-15-11-7-3)22-37-16-12-8-4/h32-33H,5-22H2,1-4H3
InChIKeyVTUAPWNTTCBHIA-UHFFFAOYSA-N
XLogP3.29
TPSA125.77 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 53.29
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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Related Compounds

Bis(methoxymethyl)tetrakis((octadecyloxy)methyl)melamine
CID 121232749
N2,N2,N4,N4,N6,N6-Hexakis(ethoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 202358
s-Triazine-1,3,5-triamine, hexakis(isopropoxymethyl)-
CID 208792
s-Triazine-1,3,5-triamine, hexakis(isopentyloxymethyl)-
CID 3057111
2-[[4,6-Bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethanol
CID 1893539
2-[2-(2-Methoxyethoxy)ethoxy]ethan-1-ol--N~2~,N~2~,N~4~,N~4~,N~6~,N~6~-hexakis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine (1/1)
CID 6455734
Tricyanoethoxymethyl trimethylol melamine
CID 374757
[Hydroxymethyl-[4-[hydroxymethyl(methoxymethyl)amino]-6-[hydroxymethyl(octadecoxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol
CID 176472522
[[4-[Bis(hydroxymethyl)amino]-6-[hydroxymethyl(octadecoxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol
CID 176472569
N~2~,N~2~,N~4~,N~4~,N~6~,N~6~-Hexakis(butoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 13160132
[[4,6-Bis[ethoxymethyl(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(ethoxymethyl)amino]methanol
CID 15835046
[[4,6-Bis[hydroxymethyl(propoxymethyl)amino]-1,3,5-triazin-2-yl]-(propoxymethyl)amino]methanol
CID 15835047

Frequently Asked Questions

What is the IUPAC name of [[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol?
The IUPAC name of [[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol (CID 3057352) is [[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol.
What is the SMILES notation for [[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol?
The canonical SMILES for [[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol is CCCCOCN(COCCCC)c1nc(N(CO)CO)nc(N(COCCCC)COCCCC)n1.
What is the InChIKey of [[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol?
The InChIKey is VTUAPWNTTCBHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50N6O6/c1-5-9-13-34-19-30(20-35-14-10-6-2)24-26-23(29(17-32)18-33)27-25(28-24)31(21-36-15-11-7-3)22-37-16-12-8-4/h32-33H,5-22H2,1-4H3.
What are the key properties of [[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol?
[[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol has a molecular weight of 530.71 g/mol, XLogP of 3.29, 25 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol is sourced from PubChem (CID 3057352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).