1-aminoethyl(trimethyl)azanium;2-methylprop-2-enoic acid;chloride

C9H21ClN2O2 — CID 88669433

IUPAC1-aminoethyl(trimethyl)azanium;2-methylprop-2-enoic acid;chloride
SMILESC=C(C)C(=O)O.CC(N)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C5H15N2.C4H6O2.ClH/c1-5(6)7(2,3)4;1-3(2)4(5)6;/h5H,6H2,1-4H3;1H2,2H3,(H,5,6);1H/q+1;;/p-1
InChIKeyYATXMJXPNATTBD-UHFFFAOYSA-M
MW224.73 g/mol
LogP-2.35
Rot. Bonds2

About 1-aminoethyl(trimethyl)azanium;2-methylprop-2-enoic acid;chloride

1-aminoethyl(trimethyl)azanium;2-methylprop-2-enoic acid;chloride (PubChem CID 88669433) has the molecular formula C9H21ClN2O2 and a molecular weight of 224.73 g/mol. Its IUPAC name is 1-aminoethyl(trimethyl)azanium;2-methylprop-2-enoic acid;chloride.

Molecular Properties

Compound Name1-aminoethyl(trimethyl)azanium;2-methylprop-2-enoic acid;chloride
PubChem CID88669433
Molecular FormulaC9H21ClN2O2
Molecular Weight224.73 g/mol
Exact Mass224.13
IUPAC Name1-aminoethyl(trimethyl)azanium;2-methylprop-2-enoic acid;chloride
SMILESC=C(C)C(=O)O.CC(N)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C5H15N2.C4H6O2.ClH/c1-5(6)7(2,3)4;1-3(2)4(5)6;/h5H,6H2,1-4H3;1H2,2H3,(H,5,6);1H/q+1;;/p-1
InChIKeyYATXMJXPNATTBD-UHFFFAOYSA-M
XLogP-2.35
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 5-2.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-aminoethyl(trimethyl)azanium;2-methylprop-2-enoic acid;chloride?
The IUPAC name of 1-aminoethyl(trimethyl)azanium;2-methylprop-2-enoic acid;chloride (CID 88669433) is 1-aminoethyl(trimethyl)azanium;2-methylprop-2-enoic acid;chloride.
What is the SMILES notation for 1-aminoethyl(trimethyl)azanium;2-methylprop-2-enoic acid;chloride?
The canonical SMILES for 1-aminoethyl(trimethyl)azanium;2-methylprop-2-enoic acid;chloride is C=C(C)C(=O)O.CC(N)[N+](C)(C)C.[Cl-].
What is the InChIKey of 1-aminoethyl(trimethyl)azanium;2-methylprop-2-enoic acid;chloride?
The InChIKey is YATXMJXPNATTBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H15N2.C4H6O2.ClH/c1-5(6)7(2,3)4;1-3(2)4(5)6;/h5H,6H2,1-4H3;1H2,2H3,(H,5,6);1H/q+1;;/p-1.
What are the key properties of 1-aminoethyl(trimethyl)azanium;2-methylprop-2-enoic acid;chloride?
1-aminoethyl(trimethyl)azanium;2-methylprop-2-enoic acid;chloride has a molecular weight of 224.73 g/mol, XLogP of -2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethyl(trimethyl)azanium;2-methylprop-2-enoic acid;chloride is sourced from PubChem (CID 88669433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).