(5-butyl-1,3-diethyl-1,3,5-triazinan-2-yl) benzenesulfonate

C17H29N3O3S — CID 87457337

IUPAC(5-butyl-1,3-diethyl-1,3,5-triazinan-2-yl) benzenesulfonate
SMILESCCCCN1CN(CC)C(OS(=O)(=O)c2ccccc2)N(CC)C1
InChIInChI=1S/C17H29N3O3S/c1-4-7-13-18-14-19(5-2)17(20(6-3)15-18)23-24(21,22)16-11-9-8-10-12-16/h8-12,17H,4-7,13-15H2,1-3H3
InChIKeyXAYXLFUURUYWPC-UHFFFAOYSA-N
MW355.50 g/mol
LogP2.35
Rot. Bonds8

About (5-butyl-1,3-diethyl-1,3,5-triazinan-2-yl) benzenesulfonate

(5-butyl-1,3-diethyl-1,3,5-triazinan-2-yl) benzenesulfonate (PubChem CID 87457337) has the molecular formula C17H29N3O3S and a molecular weight of 355.50 g/mol. Its IUPAC name is (5-butyl-1,3-diethyl-1,3,5-triazinan-2-yl) benzenesulfonate.

Molecular Properties

Compound Name(5-butyl-1,3-diethyl-1,3,5-triazinan-2-yl) benzenesulfonate
PubChem CID87457337
Molecular FormulaC17H29N3O3S
Molecular Weight355.50 g/mol
Exact Mass355.19
IUPAC Name(5-butyl-1,3-diethyl-1,3,5-triazinan-2-yl) benzenesulfonate
SMILESCCCCN1CN(CC)C(OS(=O)(=O)c2ccccc2)N(CC)C1
InChIInChI=1S/C17H29N3O3S/c1-4-7-13-18-14-19(5-2)17(20(6-3)15-18)23-24(21,22)16-11-9-8-10-12-16/h8-12,17H,4-7,13-15H2,1-3H3
InChIKeyXAYXLFUURUYWPC-UHFFFAOYSA-N
XLogP2.35
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-butyl-1,3-diethyl-1,3,5-triazinan-2-yl) benzenesulfonate?
The IUPAC name of (5-butyl-1,3-diethyl-1,3,5-triazinan-2-yl) benzenesulfonate (CID 87457337) is (5-butyl-1,3-diethyl-1,3,5-triazinan-2-yl) benzenesulfonate.
What is the SMILES notation for (5-butyl-1,3-diethyl-1,3,5-triazinan-2-yl) benzenesulfonate?
The canonical SMILES for (5-butyl-1,3-diethyl-1,3,5-triazinan-2-yl) benzenesulfonate is CCCCN1CN(CC)C(OS(=O)(=O)c2ccccc2)N(CC)C1.
What is the InChIKey of (5-butyl-1,3-diethyl-1,3,5-triazinan-2-yl) benzenesulfonate?
The InChIKey is XAYXLFUURUYWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3S/c1-4-7-13-18-14-19(5-2)17(20(6-3)15-18)23-24(21,22)16-11-9-8-10-12-16/h8-12,17H,4-7,13-15H2,1-3H3.
What are the key properties of (5-butyl-1,3-diethyl-1,3,5-triazinan-2-yl) benzenesulfonate?
(5-butyl-1,3-diethyl-1,3,5-triazinan-2-yl) benzenesulfonate has a molecular weight of 355.50 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butyl-1,3-diethyl-1,3,5-triazinan-2-yl) benzenesulfonate is sourced from PubChem (CID 87457337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).