1-[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol

C13H22N6O6 — CID 3057354

IUPAC1-[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol
SMILESC=CC(O)N(c1nc(N(CO)CO)nc(N(CO)CO)n1)C(O)C=C
InChIInChI=1S/C13H22N6O6/c1-3-9(24)19(10(25)4-2)13-15-11(17(5-20)6-21)14-12(16-13)18(7-22)8-23/h3-4,9-10,20-25H,1-2,5-8H2
InChIKeyJANNWOSDBXOFPU-UHFFFAOYSA-N
MW358.36 g/mol
LogP-2.90
Rot. Bonds11

About 1-[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol

1-[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol (PubChem CID 3057354) has the molecular formula C13H22N6O6 and a molecular weight of 358.36 g/mol. Its IUPAC name is 1-[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol
PubChem CID3057354
Molecular FormulaC13H22N6O6
Molecular Weight358.36 g/mol
Exact Mass358.16
IUPAC Name1-[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol
SMILESC=CC(O)N(c1nc(N(CO)CO)nc(N(CO)CO)n1)C(O)C=C
InChIInChI=1S/C13H22N6O6/c1-3-9(24)19(10(25)4-2)13-15-11(17(5-20)6-21)14-12(16-13)18(7-22)8-23/h3-4,9-10,20-25H,1-2,5-8H2
InChIKeyJANNWOSDBXOFPU-UHFFFAOYSA-N
XLogP-2.90
TPSA169.77 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500358.36
LogP ≤ 5-2.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol?
The IUPAC name of 1-[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol (CID 3057354) is 1-[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol.
What is the SMILES notation for 1-[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol?
The canonical SMILES for 1-[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol is C=CC(O)N(c1nc(N(CO)CO)nc(N(CO)CO)n1)C(O)C=C.
What is the InChIKey of 1-[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol?
The InChIKey is JANNWOSDBXOFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O6/c1-3-9(24)19(10(25)4-2)13-15-11(17(5-20)6-21)14-12(16-13)18(7-22)8-23/h3-4,9-10,20-25H,1-2,5-8H2.
What are the key properties of 1-[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol?
1-[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol has a molecular weight of 358.36 g/mol, XLogP of -2.90, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol is sourced from PubChem (CID 3057354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).