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

C15H28N6O7 — CID 67920323

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

[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;3-prop-2-enoxyprop-1-ene (PubChem CID 67920323) has the molecular formula C15H28N6O7 and a molecular weight of 404.42 g/mol. Its IUPAC name is [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;3-prop-2-enoxyprop-1-ene.

Molecular Properties

• Compound Name: [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;3-prop-2-enoxyprop-1-ene
• PubChem CID: 67920323
• Molecular Formula: C15H28N6O7
• Molecular Weight: 404.42 g/mol
• Exact Mass: 404.20
• IUPAC Name: [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;3-prop-2-enoxyprop-1-ene
• SMILES: C=CCOCC=C.OCN(CO)c1nc(N(CO)CO)nc(N(CO)CO)n1
• InChI: InChI=1S/C9H18N6O6.C6H10O/c16-1-13(2-17)7-10-8(14(3-18)4-19)12-9(11-7)15(5-20)6-21;1-3-5-7-6-4-2/h16-21H,1-6H2;3-4H,1-2,5-6H2
• InChIKey: YEGILQQOBYLASH-UHFFFAOYSA-N
• XLogP: -2.64
• TPSA: 179.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	404.42
LogP ≤ 5	-2.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;3-prop-2-enoxyprop-1-ene?

The IUPAC name of [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;3-prop-2-enoxyprop-1-ene (CID 67920323) is [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;3-prop-2-enoxyprop-1-ene.

What is the SMILES notation for [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;3-prop-2-enoxyprop-1-ene?

The canonical SMILES for [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;3-prop-2-enoxyprop-1-ene is C=CCOCC=C.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;3-prop-2-enoxyprop-1-ene?

The InChIKey is YEGILQQOBYLASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N6O6.C6H10O/c16-1-13(2-17)7-10-8(14(3-18)4-19)12-9(11-7)15(5-20)6-21;1-3-5-7-6-4-2/h16-21H,1-6H2;3-4H,1-2,5-6H2.

What are the key properties of [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;3-prop-2-enoxyprop-1-ene?

[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;3-prop-2-enoxyprop-1-ene has a molecular weight of 404.42 g/mol, XLogP of -2.64, 13 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;3-prop-2-enoxyprop-1-ene is sourced from PubChem (CID 67920323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).