carboxymethyl-(2-hydroxyethyl)-(2-hydroxyprop-2-enyl)-methylazanium

C8H16NO4+ — CID 87499916

IUPACcarboxymethyl-(2-hydroxyethyl)-(2-hydroxyprop-2-enyl)-methylazanium
SMILESC=C(O)C[N+](C)(CCO)CC(=O)O
InChIInChI=1S/C8H15NO4/c1-7(11)5-9(2,3-4-10)6-8(12)13/h10H,1,3-6H2,2H3,(H-,11,12,13)/p+1
InChIKeyXFBHVEJKDQKEIR-UHFFFAOYSA-O
MW190.22 g/mol
LogP-0.42
Rot. Bonds6

About carboxymethyl-(2-hydroxyethyl)-(2-hydroxyprop-2-enyl)-methylazanium

carboxymethyl-(2-hydroxyethyl)-(2-hydroxyprop-2-enyl)-methylazanium (PubChem CID 87499916) has the molecular formula C8H16NO4+ and a molecular weight of 190.22 g/mol. Its IUPAC name is carboxymethyl-(2-hydroxyethyl)-(2-hydroxyprop-2-enyl)-methylazanium.

Molecular Properties

Compound Namecarboxymethyl-(2-hydroxyethyl)-(2-hydroxyprop-2-enyl)-methylazanium
PubChem CID87499916
Molecular FormulaC8H16NO4+
Molecular Weight190.22 g/mol
Exact Mass190.11
IUPAC Namecarboxymethyl-(2-hydroxyethyl)-(2-hydroxyprop-2-enyl)-methylazanium
SMILESC=C(O)C[N+](C)(CCO)CC(=O)O
InChIInChI=1S/C8H15NO4/c1-7(11)5-9(2,3-4-10)6-8(12)13/h10H,1,3-6H2,2H3,(H-,11,12,13)/p+1
InChIKeyXFBHVEJKDQKEIR-UHFFFAOYSA-O
XLogP-0.42
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carboxymethyl-(2-hydroxyethyl)-(2-hydroxyprop-2-enyl)-methylazanium?
The IUPAC name of carboxymethyl-(2-hydroxyethyl)-(2-hydroxyprop-2-enyl)-methylazanium (CID 87499916) is carboxymethyl-(2-hydroxyethyl)-(2-hydroxyprop-2-enyl)-methylazanium.
What is the SMILES notation for carboxymethyl-(2-hydroxyethyl)-(2-hydroxyprop-2-enyl)-methylazanium?
The canonical SMILES for carboxymethyl-(2-hydroxyethyl)-(2-hydroxyprop-2-enyl)-methylazanium is C=C(O)C[N+](C)(CCO)CC(=O)O.
What is the InChIKey of carboxymethyl-(2-hydroxyethyl)-(2-hydroxyprop-2-enyl)-methylazanium?
The InChIKey is XFBHVEJKDQKEIR-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H15NO4/c1-7(11)5-9(2,3-4-10)6-8(12)13/h10H,1,3-6H2,2H3,(H-,11,12,13)/p+1.
What are the key properties of carboxymethyl-(2-hydroxyethyl)-(2-hydroxyprop-2-enyl)-methylazanium?
carboxymethyl-(2-hydroxyethyl)-(2-hydroxyprop-2-enyl)-methylazanium has a molecular weight of 190.22 g/mol, XLogP of -0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-(2-hydroxyethyl)-(2-hydroxyprop-2-enyl)-methylazanium is sourced from PubChem (CID 87499916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).