(2,3-dibutyl-7-cyanoindolizin-1-yl) 4-methylbenzenesulfonate

C24H28N2O3S — CID 57403345

IUPAC(2,3-dibutyl-7-cyanoindolizin-1-yl) 4-methylbenzenesulfonate
SMILESCCCCc1c(OS(=O)(=O)c2ccc(C)cc2)c2cc(C#N)ccn2c1CCCC
InChIInChI=1S/C24H28N2O3S/c1-4-6-8-21-22(9-7-5-2)26-15-14-19(17-25)16-23(26)24(21)29-30(27,28)20-12-10-18(3)11-13-20/h10-16H,4-9H2,1-3H3
InChIKeyOLMMGHPBUBMCEB-UHFFFAOYSA-N
MW424.57 g/mol
LogP5.57
Rot. Bonds9

About (2,3-dibutyl-7-cyanoindolizin-1-yl) 4-methylbenzenesulfonate

(2,3-dibutyl-7-cyanoindolizin-1-yl) 4-methylbenzenesulfonate (PubChem CID 57403345) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is (2,3-dibutyl-7-cyanoindolizin-1-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2,3-dibutyl-7-cyanoindolizin-1-yl) 4-methylbenzenesulfonate
PubChem CID57403345
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name(2,3-dibutyl-7-cyanoindolizin-1-yl) 4-methylbenzenesulfonate
SMILESCCCCc1c(OS(=O)(=O)c2ccc(C)cc2)c2cc(C#N)ccn2c1CCCC
InChIInChI=1S/C24H28N2O3S/c1-4-6-8-21-22(9-7-5-2)26-15-14-19(17-25)16-23(26)24(21)29-30(27,28)20-12-10-18(3)11-13-20/h10-16H,4-9H2,1-3H3
InChIKeyOLMMGHPBUBMCEB-UHFFFAOYSA-N
XLogP5.57
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2,3-dibutyl-7-cyanoindolizin-1-yl) 4-methylbenzenesulfonate?
The IUPAC name of (2,3-dibutyl-7-cyanoindolizin-1-yl) 4-methylbenzenesulfonate (CID 57403345) is (2,3-dibutyl-7-cyanoindolizin-1-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2,3-dibutyl-7-cyanoindolizin-1-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (2,3-dibutyl-7-cyanoindolizin-1-yl) 4-methylbenzenesulfonate is CCCCc1c(OS(=O)(=O)c2ccc(C)cc2)c2cc(C#N)ccn2c1CCCC.
What is the InChIKey of (2,3-dibutyl-7-cyanoindolizin-1-yl) 4-methylbenzenesulfonate?
The InChIKey is OLMMGHPBUBMCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-4-6-8-21-22(9-7-5-2)26-15-14-19(17-25)16-23(26)24(21)29-30(27,28)20-12-10-18(3)11-13-20/h10-16H,4-9H2,1-3H3.
What are the key properties of (2,3-dibutyl-7-cyanoindolizin-1-yl) 4-methylbenzenesulfonate?
(2,3-dibutyl-7-cyanoindolizin-1-yl) 4-methylbenzenesulfonate has a molecular weight of 424.57 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dibutyl-7-cyanoindolizin-1-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 57403345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).