3-[[4-butoxy-6-(3-sulfonatopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonate

C13H21N3O9S2-2 — CID 20821804

IUPAC3-[[4-butoxy-6-(3-sulfonatopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonate
SMILESCCCCOc1nc(OCCCS(=O)(=O)[O-])nc(OCCCS(=O)(=O)[O-])n1
InChIInChI=1S/C13H23N3O9S2/c1-2-3-6-23-11-14-12(24-7-4-9-26(17,18)19)16-13(15-11)25-8-5-10-27(20,21)22/h2-10H2,1H3,(H,17,18,19)(H,20,21,22)/p-2
InChIKeyDQMKUWNFQWAIBK-UHFFFAOYSA-L
MW427.46 g/mol
LogP-0.32
Rot. Bonds14

About 3-[[4-butoxy-6-(3-sulfonatopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonate

3-[[4-butoxy-6-(3-sulfonatopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonate (PubChem CID 20821804) has the molecular formula C13H21N3O9S2-2 and a molecular weight of 427.46 g/mol. Its IUPAC name is 3-[[4-butoxy-6-(3-sulfonatopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonate.

Molecular Properties

Compound Name3-[[4-butoxy-6-(3-sulfonatopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonate
PubChem CID20821804
Molecular FormulaC13H21N3O9S2-2
Molecular Weight427.46 g/mol
Exact Mass427.07
IUPAC Name3-[[4-butoxy-6-(3-sulfonatopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonate
SMILESCCCCOc1nc(OCCCS(=O)(=O)[O-])nc(OCCCS(=O)(=O)[O-])n1
InChIInChI=1S/C13H23N3O9S2/c1-2-3-6-23-11-14-12(24-7-4-9-26(17,18)19)16-13(15-11)25-8-5-10-27(20,21)22/h2-10H2,1H3,(H,17,18,19)(H,20,21,22)/p-2
InChIKeyDQMKUWNFQWAIBK-UHFFFAOYSA-L
XLogP-0.32
TPSA180.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-butoxy-6-(3-sulfonatopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonate?
The IUPAC name of 3-[[4-butoxy-6-(3-sulfonatopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonate (CID 20821804) is 3-[[4-butoxy-6-(3-sulfonatopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonate.
What is the SMILES notation for 3-[[4-butoxy-6-(3-sulfonatopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonate?
The canonical SMILES for 3-[[4-butoxy-6-(3-sulfonatopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonate is CCCCOc1nc(OCCCS(=O)(=O)[O-])nc(OCCCS(=O)(=O)[O-])n1.
What is the InChIKey of 3-[[4-butoxy-6-(3-sulfonatopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonate?
The InChIKey is DQMKUWNFQWAIBK-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H23N3O9S2/c1-2-3-6-23-11-14-12(24-7-4-9-26(17,18)19)16-13(15-11)25-8-5-10-27(20,21)22/h2-10H2,1H3,(H,17,18,19)(H,20,21,22)/p-2.
What are the key properties of 3-[[4-butoxy-6-(3-sulfonatopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonate?
3-[[4-butoxy-6-(3-sulfonatopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonate has a molecular weight of 427.46 g/mol, XLogP of -0.32, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-butoxy-6-(3-sulfonatopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonate is sourced from PubChem (CID 20821804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).