(E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium

C28H50N2O4S — CID 71659095

IUPAC(E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium
SMILESCC(=O)N[C@H](/C=C/S(=O)(=O)[O-])Cc1ccccc1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C12H15NO4S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-10(14)13-12(7-8-18(15,16)17)9-11-5-3-2-4-6-11/h5-16H2,1-4H3;2-8,12H,9H2,1H3,(H,13,14)(H,15,16,17)/q+1;/p-1/b;8-7+/t;12-/m.1/s1
InChIKeyLYPZRHYWCGPFGC-ZXPVRRLESA-M
MW510.79 g/mol
LogP5.80
Rot. Bonds17

About (E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium

(E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium (PubChem CID 71659095) has the molecular formula C28H50N2O4S and a molecular weight of 510.79 g/mol. Its IUPAC name is (E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium.

Molecular Properties

Compound Name(E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium
PubChem CID71659095
Molecular FormulaC28H50N2O4S
Molecular Weight510.79 g/mol
Exact Mass510.35
IUPAC Name(E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium
SMILESCC(=O)N[C@H](/C=C/S(=O)(=O)[O-])Cc1ccccc1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C12H15NO4S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-10(14)13-12(7-8-18(15,16)17)9-11-5-3-2-4-6-11/h5-16H2,1-4H3;2-8,12H,9H2,1H3,(H,13,14)(H,15,16,17)/q+1;/p-1/b;8-7+/t;12-/m.1/s1
InChIKeyLYPZRHYWCGPFGC-ZXPVRRLESA-M
XLogP5.80
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.79
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium?
The IUPAC name of (E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium (CID 71659095) is (E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium.
What is the SMILES notation for (E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium?
The canonical SMILES for (E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium is CC(=O)N[C@H](/C=C/S(=O)(=O)[O-])Cc1ccccc1.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of (E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium?
The InChIKey is LYPZRHYWCGPFGC-ZXPVRRLESA-M. The full InChI is InChI=1S/C16H36N.C12H15NO4S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-10(14)13-12(7-8-18(15,16)17)9-11-5-3-2-4-6-11/h5-16H2,1-4H3;2-8,12H,9H2,1H3,(H,13,14)(H,15,16,17)/q+1;/p-1/b;8-7+/t;12-/m.1/s1.
What are the key properties of (E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium?
(E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium has a molecular weight of 510.79 g/mol, XLogP of 5.80, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium is sourced from PubChem (CID 71659095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).