diethyl-[4-(2-methylprop-2-enoylamino)phenyl]-(3-sulfopropyl)azanium

C17H27N2O4S+ — CID 177483942

IUPACdiethyl-[4-(2-methylprop-2-enoylamino)phenyl]-(3-sulfopropyl)azanium
SMILESC=C(C)C(=O)Nc1ccc([N+](CC)(CC)CCCS(=O)(=O)O)cc1
InChIInChI=1S/C17H26N2O4S/c1-5-19(6-2,12-7-13-24(21,22)23)16-10-8-15(9-11-16)18-17(20)14(3)4/h8-11H,3,5-7,12-13H2,1-2,4H3,(H-,18,20,21,22,23)/p+1
InChIKeyRGHOVTHVSVWFGX-UHFFFAOYSA-O
MW355.48 g/mol
LogP2.83
Rot. Bonds9

About diethyl-[4-(2-methylprop-2-enoylamino)phenyl]-(3-sulfopropyl)azanium

diethyl-[4-(2-methylprop-2-enoylamino)phenyl]-(3-sulfopropyl)azanium (PubChem CID 177483942) has the molecular formula C17H27N2O4S+ and a molecular weight of 355.48 g/mol. Its IUPAC name is diethyl-[4-(2-methylprop-2-enoylamino)phenyl]-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namediethyl-[4-(2-methylprop-2-enoylamino)phenyl]-(3-sulfopropyl)azanium
PubChem CID177483942
Molecular FormulaC17H27N2O4S+
Molecular Weight355.48 g/mol
Exact Mass355.17
IUPAC Namediethyl-[4-(2-methylprop-2-enoylamino)phenyl]-(3-sulfopropyl)azanium
SMILESC=C(C)C(=O)Nc1ccc([N+](CC)(CC)CCCS(=O)(=O)O)cc1
InChIInChI=1S/C17H26N2O4S/c1-5-19(6-2,12-7-13-24(21,22)23)16-10-8-15(9-11-16)18-17(20)14(3)4/h8-11H,3,5-7,12-13H2,1-2,4H3,(H-,18,20,21,22,23)/p+1
InChIKeyRGHOVTHVSVWFGX-UHFFFAOYSA-O
XLogP2.83
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze diethyl-[4-(2-methylprop-2-enoylamino)phenyl]-(3-sulfopropyl)azanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl-[4-(2-methylprop-2-enoylamino)phenyl]-(3-sulfopropyl)azanium?
The IUPAC name of diethyl-[4-(2-methylprop-2-enoylamino)phenyl]-(3-sulfopropyl)azanium (CID 177483942) is diethyl-[4-(2-methylprop-2-enoylamino)phenyl]-(3-sulfopropyl)azanium.
What is the SMILES notation for diethyl-[4-(2-methylprop-2-enoylamino)phenyl]-(3-sulfopropyl)azanium?
The canonical SMILES for diethyl-[4-(2-methylprop-2-enoylamino)phenyl]-(3-sulfopropyl)azanium is C=C(C)C(=O)Nc1ccc([N+](CC)(CC)CCCS(=O)(=O)O)cc1.
What is the InChIKey of diethyl-[4-(2-methylprop-2-enoylamino)phenyl]-(3-sulfopropyl)azanium?
The InChIKey is RGHOVTHVSVWFGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26N2O4S/c1-5-19(6-2,12-7-13-24(21,22)23)16-10-8-15(9-11-16)18-17(20)14(3)4/h8-11H,3,5-7,12-13H2,1-2,4H3,(H-,18,20,21,22,23)/p+1.
What are the key properties of diethyl-[4-(2-methylprop-2-enoylamino)phenyl]-(3-sulfopropyl)azanium?
diethyl-[4-(2-methylprop-2-enoylamino)phenyl]-(3-sulfopropyl)azanium has a molecular weight of 355.48 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[4-(2-methylprop-2-enoylamino)phenyl]-(3-sulfopropyl)azanium is sourced from PubChem (CID 177483942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).