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

C14H26N2O3 — CID 118143844

IUPAC4-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]butanoate
SMILESC=C(C)C(=O)NCCCC[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C14H26N2O3/c1-12(2)14(19)15-9-5-6-10-16(3,4)11-7-8-13(17)18/h1,5-11H2,2-4H3,(H-,15,17,18,19)
InChIKeyQGJBDLALJOXBDV-UHFFFAOYSA-N
MW270.37 g/mol
LogP0.07
Rot. Bonds10

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

4-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]butanoate (PubChem CID 118143844) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 4-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]butanoate.

Molecular Properties

Compound Name4-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]butanoate
PubChem CID118143844
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name4-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]butanoate
SMILESC=C(C)C(=O)NCCCC[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C14H26N2O3/c1-12(2)14(19)15-9-5-6-10-16(3,4)11-7-8-13(17)18/h1,5-11H2,2-4H3,(H-,15,17,18,19)
InChIKeyQGJBDLALJOXBDV-UHFFFAOYSA-N
XLogP0.07
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
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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Related Compounds

N,N'-1,4-butanediylbis(2-methyl-2-propenamide)
CID 11680199
Trimethyl-[4-(2-methylprop-2-enoylamino)butyl]azanium
CID 11820066
3-[Dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate
CID 12851417
3-Carboxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 17865166
N-[4-(dipropylamino)butyl]-2-methylprop-2-enamide
CID 18366324
N-[4-(diethylamino)butyl]-2-methylprop-2-enamide
CID 18414869
4-[(2-Methylacryloyl)amino]butanoic acid
CID 18798151
N-[4-(Dimethylamino)butyl]-2-methylprop-2-enamide
CID 22395486
N,2-dimethyl-N-[4-(methylamino)butyl]prop-2-enamide
CID 54486464
4-(2-Methylprop-2-enoylamino)butyl 2-methylpropanoate
CID 59532975
N-[3-[butyl(propanoyl)amino]propyl]-2-methylprop-2-enamide
CID 60132992
N-[4-[ethyl(methyl)amino]butyl]-2-methylprop-2-enamide
CID 87067660

Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]butanoate?
The IUPAC name of 4-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]butanoate (CID 118143844) is 4-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]butanoate.
What is the SMILES notation for 4-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]butanoate?
The canonical SMILES for 4-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]butanoate is C=C(C)C(=O)NCCCC[N+](C)(C)CCCC(=O)[O-].
What is the InChIKey of 4-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]butanoate?
The InChIKey is QGJBDLALJOXBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-12(2)14(19)15-9-5-6-10-16(3,4)11-7-8-13(17)18/h1,5-11H2,2-4H3,(H-,15,17,18,19).
What are the key properties of 4-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]butanoate?
4-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]butanoate has a molecular weight of 270.37 g/mol, XLogP of 0.07, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]butanoate is sourced from PubChem (CID 118143844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).