(E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium

C31H56N2O5S — CID 71659092

IUPAC(E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium
SMILESCC(C)(C)OC(=O)N[C@H](/C=C/S(=O)(=O)[O-])Cc1ccccc1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C15H21NO5S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-15(2,3)21-14(17)16-13(9-10-22(18,19)20)11-12-7-5-4-6-8-12/h5-16H2,1-4H3;4-10,13H,11H2,1-3H3,(H,16,17)(H,18,19,20)/q+1;/p-1/b;10-9+/t;13-/m.1/s1
InChIKeyXBGOAPMTKARDHH-XMHKMJDWSA-M
MW568.87 g/mol
LogP7.18
Rot. Bonds17

About (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium

(E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium (PubChem CID 71659092) has the molecular formula C31H56N2O5S and a molecular weight of 568.87 g/mol. Its IUPAC name is (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium.

Molecular Properties

Compound Name(E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium
PubChem CID71659092
Molecular FormulaC31H56N2O5S
Molecular Weight568.87 g/mol
Exact Mass568.39
IUPAC Name(E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium
SMILESCC(C)(C)OC(=O)N[C@H](/C=C/S(=O)(=O)[O-])Cc1ccccc1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C15H21NO5S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-15(2,3)21-14(17)16-13(9-10-22(18,19)20)11-12-7-5-4-6-8-12/h5-16H2,1-4H3;4-10,13H,11H2,1-3H3,(H,16,17)(H,18,19,20)/q+1;/p-1/b;10-9+/t;13-/m.1/s1
InChIKeyXBGOAPMTKARDHH-XMHKMJDWSA-M
XLogP7.18
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.87
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]amino]nonyl]carbamate
CID 53318204
tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]amino]heptyl]carbamate
CID 53319561
tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]amino]hexyl]carbamate
CID 53320856
tert-butyl N-[12-[[1-(2-phenylethyl)piperidin-4-yl]amino]dodecyl]carbamate
CID 53324837
tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]amino]octyl]carbamate
CID 53326110
Tert-butyl [1-(benzylsulfonyl)piperidin-4-yl]methylcarbamate
CID 24761445
tert-butyl N-[[2-[(E)-2-(butylsulfamoyl)ethenyl]-5-fluorophenyl]methyl]carbamate
CID 60156758
tert-butyl N-[5-[[1-(2-phenylethyl)piperidin-4-yl]amino]pentyl]carbamate
CID 53320210
tert-butyl N-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]propyl]carbamate
CID 53321313
tert-butyl N-[4-[[1-(2-phenylethyl)piperidin-4-yl]amino]butyl]carbamate
CID 53323968
tert-butyl N-[[2-[(E)-2-(octylsulfamoyl)ethenyl]phenyl]methyl]carbamate
CID 60156754
tert-butyl N-[[2-[(E)-2-(cyclopentylsulfamoyl)ethenyl]-5-fluorophenyl]methyl]carbamate
CID 60160203

Frequently Asked Questions

What is the IUPAC name of (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium?
The IUPAC name of (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium (CID 71659092) is (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium.
What is the SMILES notation for (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium?
The canonical SMILES for (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium is CC(C)(C)OC(=O)N[C@H](/C=C/S(=O)(=O)[O-])Cc1ccccc1.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium?
The InChIKey is XBGOAPMTKARDHH-XMHKMJDWSA-M. The full InChI is InChI=1S/C16H36N.C15H21NO5S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-15(2,3)21-14(17)16-13(9-10-22(18,19)20)11-12-7-5-4-6-8-12/h5-16H2,1-4H3;4-10,13H,11H2,1-3H3,(H,16,17)(H,18,19,20)/q+1;/p-1/b;10-9+/t;13-/m.1/s1.
What are the key properties of (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium?
(E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium has a molecular weight of 568.87 g/mol, XLogP of 7.18, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate;tetrabutylazanium is sourced from PubChem (CID 71659092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).