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

C17H36N6O7 — CID 20510550

IUPAC[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;1-butoxybutane
SMILESCCCCOCCCC.OCN(CO)c1nc(N(CO)CO)nc(N(CO)CO)n1
InChIInChI=1S/C9H18N6O6.C8H18O/c16-1-13(2-17)7-10-8(14(3-18)4-19)12-9(11-7)15(5-20)6-21;1-3-5-7-9-8-6-4-2/h16-21H,1-6H2;3-8H2,1-2H3
InChIKeyMEYFJJYGPUSOSZ-UHFFFAOYSA-N
MW436.51 g/mol
LogP-1.41
Rot. Bonds15

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

[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;1-butoxybutane (PubChem CID 20510550) has the molecular formula C17H36N6O7 and a molecular weight of 436.51 g/mol. Its IUPAC name is [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;1-butoxybutane.

Molecular Properties

Compound Name[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;1-butoxybutane
PubChem CID20510550
Molecular FormulaC17H36N6O7
Molecular Weight436.51 g/mol
Exact Mass436.26
IUPAC Name[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;1-butoxybutane
SMILESCCCCOCCCC.OCN(CO)c1nc(N(CO)CO)nc(N(CO)CO)n1
InChIInChI=1S/C9H18N6O6.C8H18O/c16-1-13(2-17)7-10-8(14(3-18)4-19)12-9(11-7)15(5-20)6-21;1-3-5-7-9-8-6-4-2/h16-21H,1-6H2;3-8H2,1-2H3
InChIKeyMEYFJJYGPUSOSZ-UHFFFAOYSA-N
XLogP-1.41
TPSA179.00 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500436.51
LogP ≤ 5-1.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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

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
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
Methanol, (4,6-bis(bis(butoxymethyl)amino)-s-triazin-2-ylimino)di-
CID 3057352
[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
[[4,6-Bis[hydroxymethyl(2-methylpropoxymethyl)amino]-1,3,5-triazin-2-yl]-(2-methylpropoxymethyl)amino]methanol
CID 15835049
[[4,6-Bis[hydroxymethyl-[(2-methylpropan-2-yl)oxymethyl]amino]-1,3,5-triazin-2-yl]-[(2-methylpropan-2-yl)oxymethyl]amino]methanol
CID 15835050
2-N,2-N,4-N,4-N,6-N,6-N-hexakis(propoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 20255910

Frequently Asked Questions

What is the IUPAC name of [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;1-butoxybutane?
The IUPAC name of [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;1-butoxybutane (CID 20510550) is [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;1-butoxybutane.
What is the SMILES notation for [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;1-butoxybutane?
The canonical SMILES for [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;1-butoxybutane is CCCCOCCCC.OCN(CO)c1nc(N(CO)CO)nc(N(CO)CO)n1.
What is the InChIKey of [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;1-butoxybutane?
The InChIKey is MEYFJJYGPUSOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N6O6.C8H18O/c16-1-13(2-17)7-10-8(14(3-18)4-19)12-9(11-7)15(5-20)6-21;1-3-5-7-9-8-6-4-2/h16-21H,1-6H2;3-8H2,1-2H3.
What are the key properties of [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;1-butoxybutane?
[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;1-butoxybutane has a molecular weight of 436.51 g/mol, XLogP of -1.41, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;1-butoxybutane is sourced from PubChem (CID 20510550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).