4-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]butanoate

C14H26N2O3 — CID 118143821

IUPAC4-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]butanoate
SMILESC=CC(=O)NCCCCC[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C14H26N2O3/c1-4-13(17)15-10-6-5-7-11-16(2,3)12-8-9-14(18)19/h4H,1,5-12H2,2-3H3,(H-,15,17,18,19)
InChIKeyDWMCJEHKNJXGMU-UHFFFAOYSA-N
MW270.37 g/mol
LogP0.07
Rot. Bonds11

About 4-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]butanoate

4-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]butanoate (PubChem CID 118143821) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 4-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]butanoate.

Molecular Properties

Compound Name4-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]butanoate
PubChem CID118143821
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name4-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]butanoate
SMILESC=CC(=O)NCCCCC[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C14H26N2O3/c1-4-13(17)15-10-6-5-7-11-16(2,3)12-8-9-14(18)19/h4H,1,5-12H2,2-3H3,(H-,15,17,18,19)
InChIKeyDWMCJEHKNJXGMU-UHFFFAOYSA-N
XLogP0.07
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 50.07
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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Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]butanoate?
The IUPAC name of 4-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]butanoate (CID 118143821) is 4-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]butanoate.
What is the SMILES notation for 4-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]butanoate?
The canonical SMILES for 4-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]butanoate is C=CC(=O)NCCCCC[N+](C)(C)CCCC(=O)[O-].
What is the InChIKey of 4-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]butanoate?
The InChIKey is DWMCJEHKNJXGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-4-13(17)15-10-6-5-7-11-16(2,3)12-8-9-14(18)19/h4H,1,5-12H2,2-3H3,(H-,15,17,18,19).
What are the key properties of 4-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]butanoate?
4-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]butanoate has a molecular weight of 270.37 g/mol, XLogP of 0.07, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]butanoate is sourced from PubChem (CID 118143821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).