bis(2-carboxyethyl-(2-hydroxyethyl)-methyl-prop-2-enylazanium);sulfate

C18H36N2O10S — CID 175249815

IUPACbis(2-carboxyethyl-(2-hydroxyethyl)-methyl-prop-2-enylazanium);sulfate
SMILESC=CC[N+](C)(CCO)CCC(=O)O.C=CC[N+](C)(CCO)CCC(=O)O.O=S(=O)([O-])[O-]
InChIInChI=1S/2C9H17NO3.H2O4S/c2*1-3-5-10(2,7-8-11)6-4-9(12)13;1-5(2,3)4/h2*3,11H,1,4-8H2,2H3;(H2,1,2,3,4)
InChIKeyIGRCDUOBLUWLRO-UHFFFAOYSA-N
MW472.56 g/mol
LogP-1.17
Rot. Bonds14

About bis(2-carboxyethyl-(2-hydroxyethyl)-methyl-prop-2-enylazanium);sulfate

bis(2-carboxyethyl-(2-hydroxyethyl)-methyl-prop-2-enylazanium);sulfate (PubChem CID 175249815) has the molecular formula C18H36N2O10S and a molecular weight of 472.56 g/mol. Its IUPAC name is bis(2-carboxyethyl-(2-hydroxyethyl)-methyl-prop-2-enylazanium);sulfate.

Molecular Properties

Compound Namebis(2-carboxyethyl-(2-hydroxyethyl)-methyl-prop-2-enylazanium);sulfate
PubChem CID175249815
Molecular FormulaC18H36N2O10S
Molecular Weight472.56 g/mol
Exact Mass472.21
IUPAC Namebis(2-carboxyethyl-(2-hydroxyethyl)-methyl-prop-2-enylazanium);sulfate
SMILESC=CC[N+](C)(CCO)CCC(=O)O.C=CC[N+](C)(CCO)CCC(=O)O.O=S(=O)([O-])[O-]
InChIInChI=1S/2C9H17NO3.H2O4S/c2*1-3-5-10(2,7-8-11)6-4-9(12)13;1-5(2,3)4/h2*3,11H,1,4-8H2,2H3;(H2,1,2,3,4)
InChIKeyIGRCDUOBLUWLRO-UHFFFAOYSA-N
XLogP-1.17
TPSA195.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 bis(2-carboxyethyl-(2-hydroxyethyl)-methyl-prop-2-enylazanium);sulfate 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

3-carboxypropyl-methyl-bis(prop-2-enyl)azanium
CID 87275045
methanesulfonate;methyl-tris(prop-2-enyl)azanium
CID 141431677
bis((3-chloro-2-hydroxypropyl)-methyl-bis(prop-2-enyl)azanium);sulfate
CID 139996771
ethyl-methyl-bis(prop-2-enyl)azanium;methyl sulfate
CID 89482961
2-carboxyethyl-ethyl-dimethylazanium;methanesulfonate
CID 161394342
2-hydroxyethyl-methyl-bis[2-(prop-2-enylamino)ethyl]azanium;sulfuric acid
CID 87689717
bis(3-carboxypropyl)-bis(prop-2-enyl)azanium
CID 57213889
bis(2-hydroxyethyl-methyl-dioctadecylazanium);sulfate
CID 175018005
bis(2-carboxyethyl)-bis(2-hydroxyethyl)azanium
CID 126615249
carbonic acid;trimethyl(prop-2-enyl)azanium
CID 174635433
2-carboxyethyl-tris(2-hydroxyethyl)azanium
CID 88894350
ethyl-methyl-bis(prop-2-enyl)azanium;ethyl sulfate;sulfane
CID 175702679

Frequently Asked Questions

What is the IUPAC name of bis(2-carboxyethyl-(2-hydroxyethyl)-methyl-prop-2-enylazanium);sulfate?
The IUPAC name of bis(2-carboxyethyl-(2-hydroxyethyl)-methyl-prop-2-enylazanium);sulfate (CID 175249815) is bis(2-carboxyethyl-(2-hydroxyethyl)-methyl-prop-2-enylazanium);sulfate.
What is the SMILES notation for bis(2-carboxyethyl-(2-hydroxyethyl)-methyl-prop-2-enylazanium);sulfate?
The canonical SMILES for bis(2-carboxyethyl-(2-hydroxyethyl)-methyl-prop-2-enylazanium);sulfate is C=CC[N+](C)(CCO)CCC(=O)O.C=CC[N+](C)(CCO)CCC(=O)O.O=S(=O)([O-])[O-].
What is the InChIKey of bis(2-carboxyethyl-(2-hydroxyethyl)-methyl-prop-2-enylazanium);sulfate?
The InChIKey is IGRCDUOBLUWLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H17NO3.H2O4S/c2*1-3-5-10(2,7-8-11)6-4-9(12)13;1-5(2,3)4/h2*3,11H,1,4-8H2,2H3;(H2,1,2,3,4).
What are the key properties of bis(2-carboxyethyl-(2-hydroxyethyl)-methyl-prop-2-enylazanium);sulfate?
bis(2-carboxyethyl-(2-hydroxyethyl)-methyl-prop-2-enylazanium);sulfate has a molecular weight of 472.56 g/mol, XLogP of -1.17, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-carboxyethyl-(2-hydroxyethyl)-methyl-prop-2-enylazanium);sulfate is sourced from PubChem (CID 175249815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).