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

C18H36N6O6 — CID 21485396

IUPAC[[4-[butoxy(hydroxymethyl)amino]-6-(dibutoxyamino)-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol
SMILESCCCCON(CO)c1nc(N(CO)CO)nc(N(OCCCC)OCCCC)n1
InChIInChI=1S/C18H36N6O6/c1-4-7-10-28-23(15-27)17-19-16(22(13-25)14-26)20-18(21-17)24(29-11-8-5-2)30-12-9-6-3/h25-27H,4-15H2,1-3H3
InChIKeyLZJZTDFVHXPPBO-UHFFFAOYSA-N
MW432.52 g/mol
LogP1.34
Rot. Bonds18

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

[[4-[butoxy(hydroxymethyl)amino]-6-(dibutoxyamino)-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol (PubChem CID 21485396) has the molecular formula C18H36N6O6 and a molecular weight of 432.52 g/mol. Its IUPAC name is [[4-[butoxy(hydroxymethyl)amino]-6-(dibutoxyamino)-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol.

Molecular Properties

Compound Name[[4-[butoxy(hydroxymethyl)amino]-6-(dibutoxyamino)-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol
PubChem CID21485396
Molecular FormulaC18H36N6O6
Molecular Weight432.52 g/mol
Exact Mass432.27
IUPAC Name[[4-[butoxy(hydroxymethyl)amino]-6-(dibutoxyamino)-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol
SMILESCCCCON(CO)c1nc(N(CO)CO)nc(N(OCCCC)OCCCC)n1
InChIInChI=1S/C18H36N6O6/c1-4-7-10-28-23(15-27)17-19-16(22(13-25)14-26)20-18(21-17)24(29-11-8-5-2)30-12-9-6-3/h25-27H,4-15H2,1-3H3
InChIKeyLZJZTDFVHXPPBO-UHFFFAOYSA-N
XLogP1.34
TPSA136.77 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 51.34
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-[butoxy(hydroxymethyl)amino]-6-(dibutoxyamino)-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol?
The IUPAC name of [[4-[butoxy(hydroxymethyl)amino]-6-(dibutoxyamino)-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol (CID 21485396) is [[4-[butoxy(hydroxymethyl)amino]-6-(dibutoxyamino)-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol.
What is the SMILES notation for [[4-[butoxy(hydroxymethyl)amino]-6-(dibutoxyamino)-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol?
The canonical SMILES for [[4-[butoxy(hydroxymethyl)amino]-6-(dibutoxyamino)-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol is CCCCON(CO)c1nc(N(CO)CO)nc(N(OCCCC)OCCCC)n1.
What is the InChIKey of [[4-[butoxy(hydroxymethyl)amino]-6-(dibutoxyamino)-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol?
The InChIKey is LZJZTDFVHXPPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N6O6/c1-4-7-10-28-23(15-27)17-19-16(22(13-25)14-26)20-18(21-17)24(29-11-8-5-2)30-12-9-6-3/h25-27H,4-15H2,1-3H3.
What are the key properties of [[4-[butoxy(hydroxymethyl)amino]-6-(dibutoxyamino)-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol?
[[4-[butoxy(hydroxymethyl)amino]-6-(dibutoxyamino)-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol has a molecular weight of 432.52 g/mol, XLogP of 1.34, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[butoxy(hydroxymethyl)amino]-6-(dibutoxyamino)-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol is sourced from PubChem (CID 21485396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).