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

C17H34N6O6 — CID 20510549

IUPAC[[4-[bis(butoxymethyl)amino]-6-[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol
SMILESCCCCOCN(COCCCC)c1nc(N(CO)CO)nc(N(CO)CO)n1
InChIInChI=1S/C17H34N6O6/c1-3-5-7-28-13-23(14-29-8-6-4-2)17-19-15(21(9-24)10-25)18-16(20-17)22(11-26)12-27/h24-27H,3-14H2,1-2H3
InChIKeyWTWAYXOXTCSZMO-UHFFFAOYSA-N
MW418.50 g/mol
LogP-0.36
Rot. Bonds17

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

[[4-[bis(butoxymethyl)amino]-6-[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol (PubChem CID 20510549) has the molecular formula C17H34N6O6 and a molecular weight of 418.50 g/mol. Its IUPAC name is [[4-[bis(butoxymethyl)amino]-6-[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol.

Molecular Properties

Compound Name[[4-[bis(butoxymethyl)amino]-6-[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol
PubChem CID20510549
Molecular FormulaC17H34N6O6
Molecular Weight418.50 g/mol
Exact Mass418.25
IUPAC Name[[4-[bis(butoxymethyl)amino]-6-[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol
SMILESCCCCOCN(COCCCC)c1nc(N(CO)CO)nc(N(CO)CO)n1
InChIInChI=1S/C17H34N6O6/c1-3-5-7-28-13-23(14-29-8-6-4-2)17-19-15(21(9-24)10-25)18-16(20-17)22(11-26)12-27/h24-27H,3-14H2,1-2H3
InChIKeyWTWAYXOXTCSZMO-UHFFFAOYSA-N
XLogP-0.36
TPSA147.77 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
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
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

Frequently Asked Questions

What is the IUPAC name of [[4-[bis(butoxymethyl)amino]-6-[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol?
The IUPAC name of [[4-[bis(butoxymethyl)amino]-6-[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol (CID 20510549) is [[4-[bis(butoxymethyl)amino]-6-[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol.
What is the SMILES notation for [[4-[bis(butoxymethyl)amino]-6-[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol?
The canonical SMILES for [[4-[bis(butoxymethyl)amino]-6-[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol is CCCCOCN(COCCCC)c1nc(N(CO)CO)nc(N(CO)CO)n1.
What is the InChIKey of [[4-[bis(butoxymethyl)amino]-6-[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol?
The InChIKey is WTWAYXOXTCSZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N6O6/c1-3-5-7-28-13-23(14-29-8-6-4-2)17-19-15(21(9-24)10-25)18-16(20-17)22(11-26)12-27/h24-27H,3-14H2,1-2H3.
What are the key properties of [[4-[bis(butoxymethyl)amino]-6-[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol?
[[4-[bis(butoxymethyl)amino]-6-[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol has a molecular weight of 418.50 g/mol, XLogP of -0.36, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[bis(butoxymethyl)amino]-6-[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol is sourced from PubChem (CID 20510549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).