prop-2-enoic acid;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride

C12H23ClN2O3 — CID 87589082

IUPACprop-2-enoic acid;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride
SMILESC=CC(=O)NCCC[N+](C)(C)C.C=CC(=O)O.[Cl-]
InChIInChI=1S/C9H18N2O.C3H4O2.ClH/c1-5-9(12)10-7-6-8-11(2,3)4;1-2-3(4)5;/h5H,1,6-8H2,2-4H3;2H,1H2,(H,4,5);1H
InChIKeyKNBBFJHBEXCHFY-UHFFFAOYSA-N
MW278.78 g/mol
LogP-2.35
Rot. Bonds6

About prop-2-enoic acid;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride

prop-2-enoic acid;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride (PubChem CID 87589082) has the molecular formula C12H23ClN2O3 and a molecular weight of 278.78 g/mol. Its IUPAC name is prop-2-enoic acid;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride.

Molecular Properties

Compound Nameprop-2-enoic acid;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride
PubChem CID87589082
Molecular FormulaC12H23ClN2O3
Molecular Weight278.78 g/mol
Exact Mass278.14
IUPAC Nameprop-2-enoic acid;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride
SMILESC=CC(=O)NCCC[N+](C)(C)C.C=CC(=O)O.[Cl-]
InChIInChI=1S/C9H18N2O.C3H4O2.ClH/c1-5-9(12)10-7-6-8-11(2,3)4;1-2-3(4)5;/h5H,1,6-8H2,2-4H3;2H,1H2,(H,4,5);1H
InChIKeyKNBBFJHBEXCHFY-UHFFFAOYSA-N
XLogP-2.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 5-2.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 prop-2-enoic acid;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride 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 prop-2-enoic acid;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride?
The IUPAC name of prop-2-enoic acid;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride (CID 87589082) is prop-2-enoic acid;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride.
What is the SMILES notation for prop-2-enoic acid;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride?
The canonical SMILES for prop-2-enoic acid;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride is C=CC(=O)NCCC[N+](C)(C)C.C=CC(=O)O.[Cl-].
What is the InChIKey of prop-2-enoic acid;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride?
The InChIKey is KNBBFJHBEXCHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O.C3H4O2.ClH/c1-5-9(12)10-7-6-8-11(2,3)4;1-2-3(4)5;/h5H,1,6-8H2,2-4H3;2H,1H2,(H,4,5);1H.
What are the key properties of prop-2-enoic acid;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride?
prop-2-enoic acid;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride has a molecular weight of 278.78 g/mol, XLogP of -2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoic acid;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride is sourced from PubChem (CID 87589082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).