4-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate

C14H26N2O3 — CID 156739262

IUPAC4-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate
SMILESC=C(C)C(=O)NC(C)(C)C[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C14H26N2O3/c1-11(2)13(19)15-14(3,4)10-16(5,6)9-7-8-12(17)18/h1,7-10H2,2-6H3,(H-,15,17,18,19)
InChIKeyKFGPHKQZELKNDK-UHFFFAOYSA-N
MW270.37 g/mol
LogP0.06
Rot. Bonds8

About 4-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate

4-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate (PubChem CID 156739262) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 4-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate.

Molecular Properties

Compound Name4-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate
PubChem CID156739262
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name4-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate
SMILESC=C(C)C(=O)NC(C)(C)C[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C14H26N2O3/c1-11(2)13(19)15-14(3,4)10-16(5,6)9-7-8-12(17)18/h1,7-10H2,2-6H3,(H-,15,17,18,19)
InChIKeyKFGPHKQZELKNDK-UHFFFAOYSA-N
XLogP0.06
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-Acrylamido-2-methylpropyldimethylammonio)butanoate
CID 22492628
3-Carboxypropyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium
CID 22492629
4-[Dimethyl-[5-(2-methylprop-2-enoylamino)pentyl]azaniumyl]butanoate
CID 118143364
4-[Dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate
CID 118143811
4-[Dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]butanoate
CID 118143844
Diazanium;4-(2-methylprop-2-enoylamino)butanoate;acetate
CID 140423865
4-[Dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]butanoate
CID 156739259
3-[Dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate
CID 156739264
4-[Dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]butanoate
CID 172765436
4-[Dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azaniumyl]-2-methylbutanoate
CID 177114590
3-Carboxypropyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium
CID 22178971
3-Carboxypropyl-dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azanium
CID 118143845

Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate?
The IUPAC name of 4-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate (CID 156739262) is 4-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate.
What is the SMILES notation for 4-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate?
The canonical SMILES for 4-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate is C=C(C)C(=O)NC(C)(C)C[N+](C)(C)CCCC(=O)[O-].
What is the InChIKey of 4-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate?
The InChIKey is KFGPHKQZELKNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-11(2)13(19)15-14(3,4)10-16(5,6)9-7-8-12(17)18/h1,7-10H2,2-6H3,(H-,15,17,18,19).
What are the key properties of 4-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate?
4-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate has a molecular weight of 270.37 g/mol, XLogP of 0.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate is sourced from PubChem (CID 156739262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).