2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]-2-methylpropanoate

C14H26N2O3 — CID 87173869

IUPAC2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]-2-methylpropanoate
SMILESC=C(C)C(=O)NCCCC[N+](C)(C)C(C)(C)C(=O)[O-]
InChIInChI=1S/C14H26N2O3/c1-11(2)12(17)15-9-7-8-10-16(5,6)14(3,4)13(18)19/h1,7-10H2,2-6H3,(H-,15,17,18,19)
InChIKeySAGMWYVONXSREO-UHFFFAOYSA-N
MW270.37 g/mol
LogP0.06
Rot. Bonds8

About 2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]-2-methylpropanoate

2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]-2-methylpropanoate (PubChem CID 87173869) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]-2-methylpropanoate.

Molecular Properties

Compound Name2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]-2-methylpropanoate
PubChem CID87173869
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]-2-methylpropanoate
SMILESC=C(C)C(=O)NCCCC[N+](C)(C)C(C)(C)C(=O)[O-]
InChIInChI=1S/C14H26N2O3/c1-11(2)12(17)15-9-7-8-10-16(5,6)14(3,4)13(18)19/h1,7-10H2,2-6H3,(H-,15,17,18,19)
InChIKeySAGMWYVONXSREO-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]-2-methylpropanoate with MolForge

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Related Compounds

methacryloyl-DL-alanine methyl ester
CID 21806553
N-(N,N-dicarboxymethylaminopropyl)methacrylamide
CID 129856324
(Carboxymethyl)dimethyl-3-((2-methyl-1-oxoallyl)amino)propylammonium hydroxide
CID 3019213
(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate;bis(2-methylprop-2-en-1-one);bis(yttrium)
CID 164668554
Carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 3019214
N-(Carboxymethyl)-N,N-dimethyl-3-[(methacryloyl)amino]-1-propanaminium, inner salt
CID 11368171
(2-Ethoxy-2-oxoethyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 21026670
1-Carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 22413879
N-ethylprop-2-enamide;2-(2-methylprop-2-enoylamino)acetic acid
CID 53641945
2-[Dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]acetate
CID 57539285
Carboxymethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium
CID 57539286
(2-Methoxy-2-oxoethyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 59243744

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]-2-methylpropanoate?
The IUPAC name of 2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]-2-methylpropanoate (CID 87173869) is 2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]-2-methylpropanoate.
What is the SMILES notation for 2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]-2-methylpropanoate?
The canonical SMILES for 2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]-2-methylpropanoate is C=C(C)C(=O)NCCCC[N+](C)(C)C(C)(C)C(=O)[O-].
What is the InChIKey of 2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]-2-methylpropanoate?
The InChIKey is SAGMWYVONXSREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-11(2)12(17)15-9-7-8-10-16(5,6)14(3,4)13(18)19/h1,7-10H2,2-6H3,(H-,15,17,18,19).
What are the key properties of 2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]-2-methylpropanoate?
2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]-2-methylpropanoate 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 2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]-2-methylpropanoate is sourced from PubChem (CID 87173869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).