2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium;methyl sulfate

C14H31N3O5S — CID 87065196

IUPAC2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium;methyl sulfate
SMILESC=CCNC(C)[N+](C)(CCO)C(C)NCC=C.COS(=O)(=O)[O-]
InChIInChI=1S/C13H28N3O.CH4O4S/c1-6-8-14-12(3)16(5,10-11-17)13(4)15-9-7-2;1-5-6(2,3)4/h6-7,12-15,17H,1-2,8-11H2,3-5H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyUWGGZFGERLIQFU-UHFFFAOYSA-M
MW353.49 g/mol
LogP-0.24
Rot. Bonds11

About 2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium;methyl sulfate

2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium;methyl sulfate (PubChem CID 87065196) has the molecular formula C14H31N3O5S and a molecular weight of 353.49 g/mol. Its IUPAC name is 2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium;methyl sulfate.

Molecular Properties

Compound Name2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium;methyl sulfate
PubChem CID87065196
Molecular FormulaC14H31N3O5S
Molecular Weight353.49 g/mol
Exact Mass353.20
IUPAC Name2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium;methyl sulfate
SMILESC=CCNC(C)[N+](C)(CCO)C(C)NCC=C.COS(=O)(=O)[O-]
InChIInChI=1S/C13H28N3O.CH4O4S/c1-6-8-14-12(3)16(5,10-11-17)13(4)15-9-7-2;1-5-6(2,3)4/h6-7,12-15,17H,1-2,8-11H2,3-5H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyUWGGZFGERLIQFU-UHFFFAOYSA-M
XLogP-0.24
TPSA110.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

N,N-Bis(2-hydroxyethyl)-N'-prop-2-en-1-ylthiourea
CID 13981049
2-Hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium
CID 87065197
2-Hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;methyl sulfate
CID 87065198
2-[2,2-Bis(prop-2-enylamino)ethyl-methylamino]ethanol
CID 87572087
Bis(2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium);sulfate
CID 87689715
2-Hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;sulfuric acid
CID 87689717
N,N-bis(2-hydroxyethyl)-1-(prop-2-enylamino)propan-1-amine oxide
CID 87752769
1-Hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;methyl sulfate
CID 87903615
2-[1-(Prop-2-enylamino)propylamino]ethanol
CID 88814012
2-[[(Z)-3-amino-1-(methylamino)prop-2-enyl]-ethylamino]ethanol
CID 90451886
Ethoxyethane;hydrogen sulfate;trimethyl-[1-(prop-2-enylamino)ethyl]azanium
CID 173120676
Hydrogen sulfate;2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium
CID 173137199

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium;methyl sulfate?
The IUPAC name of 2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium;methyl sulfate (CID 87065196) is 2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium;methyl sulfate.
What is the SMILES notation for 2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium;methyl sulfate?
The canonical SMILES for 2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium;methyl sulfate is C=CCNC(C)[N+](C)(CCO)C(C)NCC=C.COS(=O)(=O)[O-].
What is the InChIKey of 2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium;methyl sulfate?
The InChIKey is UWGGZFGERLIQFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H28N3O.CH4O4S/c1-6-8-14-12(3)16(5,10-11-17)13(4)15-9-7-2;1-5-6(2,3)4/h6-7,12-15,17H,1-2,8-11H2,3-5H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium;methyl sulfate?
2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium;methyl sulfate has a molecular weight of 353.49 g/mol, XLogP of -0.24, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium;methyl sulfate is sourced from PubChem (CID 87065196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).