carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium hydroxide

C11H22N2O4 — CID 3019213

IUPACcarboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium hydroxide
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CC(=O)O.[OH-]
InChIInChI=1S/C11H20N2O3.H2O/c1-9(2)11(16)12-6-5-7-13(3,4)8-10(14)15;/h1,5-8H2,2-4H3,(H-,12,14,15,16);1H2
InChIKeyULQOAAQWNDVVDP-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.05
Rot. Bonds7

About carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium hydroxide

carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium hydroxide (PubChem CID 3019213) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium hydroxide.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium hydroxide
PubChem CID3019213
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Namecarboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium hydroxide
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CC(=O)O.[OH-]
InChIInChI=1S/C11H20N2O3.H2O/c1-9(2)11(16)12-6-5-7-13(3,4)8-10(14)15;/h1,5-8H2,2-4H3,(H-,12,14,15,16);1H2
InChIKeyULQOAAQWNDVVDP-UHFFFAOYSA-N
XLogP0.05
TPSA96.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium hydroxide 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 carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium hydroxide?
The IUPAC name of carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium hydroxide (CID 3019213) is carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium hydroxide.
What is the SMILES notation for carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium hydroxide?
The canonical SMILES for carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium hydroxide is C=C(C)C(=O)NCCC[N+](C)(C)CC(=O)O.[OH-].
What is the InChIKey of carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium hydroxide?
The InChIKey is ULQOAAQWNDVVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3.H2O/c1-9(2)11(16)12-6-5-7-13(3,4)8-10(14)15;/h1,5-8H2,2-4H3,(H-,12,14,15,16);1H2.
What are the key properties of carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium hydroxide?
carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium hydroxide has a molecular weight of 246.31 g/mol, XLogP of 0.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium hydroxide is sourced from PubChem (CID 3019213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).