4-[dimethyl-[4-(prop-2-enoylamino)butyl]azaniumyl]butanoate

C13H24N2O3 — CID 118143385

IUPAC4-[dimethyl-[4-(prop-2-enoylamino)butyl]azaniumyl]butanoate
SMILESC=CC(=O)NCCCC[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C13H24N2O3/c1-4-12(16)14-9-5-6-10-15(2,3)11-7-8-13(17)18/h4H,1,5-11H2,2-3H3,(H-,14,16,17,18)
InChIKeyTYYGETYTARPLGX-UHFFFAOYSA-N
MW256.35 g/mol
LogP-0.32
Rot. Bonds10

About 4-[dimethyl-[4-(prop-2-enoylamino)butyl]azaniumyl]butanoate

4-[dimethyl-[4-(prop-2-enoylamino)butyl]azaniumyl]butanoate (PubChem CID 118143385) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-[dimethyl-[4-(prop-2-enoylamino)butyl]azaniumyl]butanoate.

Molecular Properties

Compound Name4-[dimethyl-[4-(prop-2-enoylamino)butyl]azaniumyl]butanoate
PubChem CID118143385
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name4-[dimethyl-[4-(prop-2-enoylamino)butyl]azaniumyl]butanoate
SMILESC=CC(=O)NCCCC[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C13H24N2O3/c1-4-12(16)14-9-5-6-10-15(2,3)11-7-8-13(17)18/h4H,1,5-11H2,2-3H3,(H-,14,16,17,18)
InChIKeyTYYGETYTARPLGX-UHFFFAOYSA-N
XLogP-0.32
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
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'}

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Related Compounds

4-(Prop-2-enamido)butanoic acid
CID 324232
Poly(carboxybetaine acrylamide)
CID 12851415
4-(2-Acrylamido-2-methylpropyldimethylammonio)butanoate
CID 22492628
3-[(3-Acrylamidopropyl)dimethylammonium] propanoate
CID 169093048
Sodium 4-acrylamidobutanoate
CID 129762694
3-Carboxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 17865166
Trimethyl-[3-(prop-2-enoylamino)propyl]azanium acetate
CID 21902279
Ethyl 4-(prop-2-enoylamino)butanoate
CID 22081735
4-[[(E)-but-2-enoyl]amino]butanoic acid
CID 24695574
Methyl 4-(prop-2-enoylamino)butanoate
CID 54008551
5-[Dimethyl-[4-(prop-2-enoylamino)butyl]azaniumyl]pentanoate
CID 57539283
N,N-dimethylprop-2-enamide;pyrrolidin-2-one
CID 67945014

Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl-[4-(prop-2-enoylamino)butyl]azaniumyl]butanoate?
The IUPAC name of 4-[dimethyl-[4-(prop-2-enoylamino)butyl]azaniumyl]butanoate (CID 118143385) is 4-[dimethyl-[4-(prop-2-enoylamino)butyl]azaniumyl]butanoate.
What is the SMILES notation for 4-[dimethyl-[4-(prop-2-enoylamino)butyl]azaniumyl]butanoate?
The canonical SMILES for 4-[dimethyl-[4-(prop-2-enoylamino)butyl]azaniumyl]butanoate is C=CC(=O)NCCCC[N+](C)(C)CCCC(=O)[O-].
What is the InChIKey of 4-[dimethyl-[4-(prop-2-enoylamino)butyl]azaniumyl]butanoate?
The InChIKey is TYYGETYTARPLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-4-12(16)14-9-5-6-10-15(2,3)11-7-8-13(17)18/h4H,1,5-11H2,2-3H3,(H-,14,16,17,18).
What are the key properties of 4-[dimethyl-[4-(prop-2-enoylamino)butyl]azaniumyl]butanoate?
4-[dimethyl-[4-(prop-2-enoylamino)butyl]azaniumyl]butanoate has a molecular weight of 256.35 g/mol, XLogP of -0.32, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl-[4-(prop-2-enoylamino)butyl]azaniumyl]butanoate is sourced from PubChem (CID 118143385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).