ethoxyethane;hydrogen sulfate;trimethyl-[1-(prop-2-enylamino)ethyl]azanium

C12H30N2O5S — CID 173120676

IUPACethoxyethane;hydrogen sulfate;trimethyl-[1-(prop-2-enylamino)ethyl]azanium
SMILESC=CCNC(C)[N+](C)(C)C.CCOCC.O=S(=O)([O-])O
InChIInChI=1S/C8H19N2.C4H10O.H2O4S/c1-6-7-9-8(2)10(3,4)5;1-3-5-4-2;1-5(2,3)4/h6,8-9H,1,7H2,2-5H3;3-4H2,1-2H3;(H2,1,2,3,4)/q+1;;/p-1
InChIKeyHTYQMHAXIXQMMH-UHFFFAOYSA-M
MW314.45 g/mol
LogP0.86
Rot. Bonds6

About ethoxyethane;hydrogen sulfate;trimethyl-[1-(prop-2-enylamino)ethyl]azanium

ethoxyethane;hydrogen sulfate;trimethyl-[1-(prop-2-enylamino)ethyl]azanium (PubChem CID 173120676) has the molecular formula C12H30N2O5S and a molecular weight of 314.45 g/mol. Its IUPAC name is ethoxyethane;hydrogen sulfate;trimethyl-[1-(prop-2-enylamino)ethyl]azanium.

Molecular Properties

Compound Nameethoxyethane;hydrogen sulfate;trimethyl-[1-(prop-2-enylamino)ethyl]azanium
PubChem CID173120676
Molecular FormulaC12H30N2O5S
Molecular Weight314.45 g/mol
Exact Mass314.19
IUPAC Nameethoxyethane;hydrogen sulfate;trimethyl-[1-(prop-2-enylamino)ethyl]azanium
SMILESC=CCNC(C)[N+](C)(C)C.CCOCC.O=S(=O)([O-])O
InChIInChI=1S/C8H19N2.C4H10O.H2O4S/c1-6-7-9-8(2)10(3,4)5;1-3-5-4-2;1-5(2,3)4/h6,8-9H,1,7H2,2-5H3;3-4H2,1-2H3;(H2,1,2,3,4)/q+1;;/p-1
InChIKeyHTYQMHAXIXQMMH-UHFFFAOYSA-M
XLogP0.86
TPSA98.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze ethoxyethane;hydrogen sulfate;trimethyl-[1-(prop-2-enylamino)ethyl]azanium 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

azane;3-ethoxyprop-1-ene;sulfuric acid
CID 175196080
dialuminum;ethoxyethane;trisulfate
CID 174817386
disodium;ethoxyethane;sulfate
CID 158792070
lithium N-prop-2-enylsulfamate
CID 156663438
bis(trimethyl(3-oxopent-4-en-2-yl)azanium);sulfate
CID 87154318
N-prop-2-enylpropan-2-amine
CID 520711
N-prop-2-enylpropan-2-amine
CID 159979595
ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate
CID 11275944
sodium;ethoxyethane;phenol;prop-2-enyl sulfate
CID 173023164
ethyl 3-ethyl-2-(prop-2-enylamino)pentanoate
CID 62354098
sodium;N-butan-2-ylprop-2-enamide;hydrogen sulfate
CID 23683370
ethyl 2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]acetate
CID 60811246

Frequently Asked Questions

What is the IUPAC name of ethoxyethane;hydrogen sulfate;trimethyl-[1-(prop-2-enylamino)ethyl]azanium?
The IUPAC name of ethoxyethane;hydrogen sulfate;trimethyl-[1-(prop-2-enylamino)ethyl]azanium (CID 173120676) is ethoxyethane;hydrogen sulfate;trimethyl-[1-(prop-2-enylamino)ethyl]azanium.
What is the SMILES notation for ethoxyethane;hydrogen sulfate;trimethyl-[1-(prop-2-enylamino)ethyl]azanium?
The canonical SMILES for ethoxyethane;hydrogen sulfate;trimethyl-[1-(prop-2-enylamino)ethyl]azanium is C=CCNC(C)[N+](C)(C)C.CCOCC.O=S(=O)([O-])O.
What is the InChIKey of ethoxyethane;hydrogen sulfate;trimethyl-[1-(prop-2-enylamino)ethyl]azanium?
The InChIKey is HTYQMHAXIXQMMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H19N2.C4H10O.H2O4S/c1-6-7-9-8(2)10(3,4)5;1-3-5-4-2;1-5(2,3)4/h6,8-9H,1,7H2,2-5H3;3-4H2,1-2H3;(H2,1,2,3,4)/q+1;;/p-1.
What are the key properties of ethoxyethane;hydrogen sulfate;trimethyl-[1-(prop-2-enylamino)ethyl]azanium?
ethoxyethane;hydrogen sulfate;trimethyl-[1-(prop-2-enylamino)ethyl]azanium has a molecular weight of 314.45 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxyethane;hydrogen sulfate;trimethyl-[1-(prop-2-enylamino)ethyl]azanium is sourced from PubChem (CID 173120676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).