3-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]propanoate

C13H24N2O3 — CID 172678446

IUPAC3-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]propanoate
SMILESC=CC(=O)NCCCCC[N+](C)(C)CCC(=O)[O-]
InChIInChI=1S/C13H24N2O3/c1-4-12(16)14-9-6-5-7-10-15(2,3)11-8-13(17)18/h4H,1,5-11H2,2-3H3,(H-,14,16,17,18)
InChIKeyABEHOTUDQRXNJW-UHFFFAOYSA-N
MW256.35 g/mol
LogP-0.32
Rot. Bonds10

About 3-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]propanoate

3-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]propanoate (PubChem CID 172678446) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]propanoate.

Molecular Properties

Compound Name3-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]propanoate
PubChem CID172678446
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]propanoate
SMILESC=CC(=O)NCCCCC[N+](C)(C)CCC(=O)[O-]
InChIInChI=1S/C13H24N2O3/c1-4-12(16)14-9-6-5-7-10-15(2,3)11-8-13(17)18/h4H,1,5-11H2,2-3H3,(H-,14,16,17,18)
InChIKeyABEHOTUDQRXNJW-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

2-carboxyethyl-dimethyl-[5-(prop-2-enoylamino)pentyl]azanium
CID 172678447
3-carboxypropyl-dimethyl-[6-(prop-2-enoylamino)hexyl]azanium
CID 118143398
3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate
CID 118143737
dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium
CID 118143888
5-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]pentane-1-sulfonate
CID 118143522
4-carboxybutyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium
CID 172711570
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
bis(ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium);sulfate
CID 141071800
N-heptadecylprop-2-enamide
CID 20727742
azanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;dichloride
CID 158028847
15-(prop-2-enoylamino)pentadecanoic acid
CID 71528159

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]propanoate?
The IUPAC name of 3-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]propanoate (CID 172678446) is 3-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]propanoate.
What is the SMILES notation for 3-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]propanoate?
The canonical SMILES for 3-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]propanoate is C=CC(=O)NCCCCC[N+](C)(C)CCC(=O)[O-].
What is the InChIKey of 3-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]propanoate?
The InChIKey is ABEHOTUDQRXNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-4-12(16)14-9-6-5-7-10-15(2,3)11-8-13(17)18/h4H,1,5-11H2,2-3H3,(H-,14,16,17,18).
What are the key properties of 3-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]propanoate?
3-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]propanoate 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 3-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]propanoate is sourced from PubChem (CID 172678446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).