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

C13H28N6O7 — CID 67823643

IUPAC[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;ethoxyethane
SMILESCCOCC.OCN(CO)c1nc(N(CO)CO)nc(N(CO)CO)n1
InChIInChI=1S/C9H18N6O6.C4H10O/c16-1-13(2-17)7-10-8(14(3-18)4-19)12-9(11-7)15(5-20)6-21;1-3-5-4-2/h16-21H,1-6H2;3-4H2,1-2H3
InChIKeyKCHGIOBJJDQOFF-UHFFFAOYSA-N
MW380.40 g/mol
LogP-2.97
Rot. Bonds11

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

[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;ethoxyethane (PubChem CID 67823643) has the molecular formula C13H28N6O7 and a molecular weight of 380.40 g/mol. Its IUPAC name is [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;ethoxyethane.

Molecular Properties

Compound Name[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;ethoxyethane
PubChem CID67823643
Molecular FormulaC13H28N6O7
Molecular Weight380.40 g/mol
Exact Mass380.20
IUPAC Name[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;ethoxyethane
SMILESCCOCC.OCN(CO)c1nc(N(CO)CO)nc(N(CO)CO)n1
InChIInChI=1S/C9H18N6O6.C4H10O/c16-1-13(2-17)7-10-8(14(3-18)4-19)12-9(11-7)15(5-20)6-21;1-3-5-4-2/h16-21H,1-6H2;3-4H2,1-2H3
InChIKeyKCHGIOBJJDQOFF-UHFFFAOYSA-N
XLogP-2.97
TPSA179.00 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500380.40
LogP ≤ 5-2.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;ethoxyethane?
The IUPAC name of [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;ethoxyethane (CID 67823643) is [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;ethoxyethane.
What is the SMILES notation for [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;ethoxyethane?
The canonical SMILES for [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;ethoxyethane is CCOCC.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;ethoxyethane?
The InChIKey is KCHGIOBJJDQOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N6O6.C4H10O/c16-1-13(2-17)7-10-8(14(3-18)4-19)12-9(11-7)15(5-20)6-21;1-3-5-4-2/h16-21H,1-6H2;3-4H2,1-2H3.
What are the key properties of [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;ethoxyethane?
[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;ethoxyethane has a molecular weight of 380.40 g/mol, XLogP of -2.97, 11 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;ethoxyethane is sourced from PubChem (CID 67823643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).