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

C15H28N2O3 — CID 118143364

IUPAC4-[dimethyl-[5-(2-methylprop-2-enoylamino)pentyl]azaniumyl]butanoate
SMILESC=C(C)C(=O)NCCCCC[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C15H28N2O3/c1-13(2)15(20)16-10-6-5-7-11-17(3,4)12-8-9-14(18)19/h1,5-12H2,2-4H3,(H-,16,18,19,20)
InChIKeyLMCMZXXCONCMDI-UHFFFAOYSA-N
MW284.40 g/mol
LogP0.46
Rot. Bonds11

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

4-[dimethyl-[5-(2-methylprop-2-enoylamino)pentyl]azaniumyl]butanoate (PubChem CID 118143364) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 4-[dimethyl-[5-(2-methylprop-2-enoylamino)pentyl]azaniumyl]butanoate.

Molecular Properties

Compound Name4-[dimethyl-[5-(2-methylprop-2-enoylamino)pentyl]azaniumyl]butanoate
PubChem CID118143364
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name4-[dimethyl-[5-(2-methylprop-2-enoylamino)pentyl]azaniumyl]butanoate
SMILESC=C(C)C(=O)NCCCCC[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C15H28N2O3/c1-13(2)15(20)16-10-6-5-7-11-17(3,4)12-8-9-14(18)19/h1,5-12H2,2-4H3,(H-,16,18,19,20)
InChIKeyLMCMZXXCONCMDI-UHFFFAOYSA-N
XLogP0.46
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 50.46
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 4-[dimethyl-[5-(2-methylprop-2-enoylamino)pentyl]azaniumyl]butanoate with MolForge

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Related Compounds

3-Carboxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 17865166
4-[(2-Methylacryloyl)amino]butanoic acid
CID 18798151
2-methyl-N-[5-(2-methylprop-2-enoylamino)pentyl]prop-2-enamide
CID 19973748
N-methacryloyl-6-aminohexanoate
CID 20212150
N-[5-(dimethylamino)pentyl]-2-methylprop-2-enamide
CID 54308593
5-[Dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]pentanoate
CID 57539281
N-[5-[ethyl(methyl)amino]pentyl]-2-methylprop-2-enamide
CID 87067372
N-[5-(diethylamino)pentyl]-2-methylprop-2-enamide
CID 87067566
3-Carboxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium hydroxide
CID 88088288
Acetyl 4-(2-methylprop-2-enoylamino)butaneperoxoate
CID 88163961
Methyl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate
CID 88563964
Dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;propanoate
CID 89401686

Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl-[5-(2-methylprop-2-enoylamino)pentyl]azaniumyl]butanoate?
The IUPAC name of 4-[dimethyl-[5-(2-methylprop-2-enoylamino)pentyl]azaniumyl]butanoate (CID 118143364) is 4-[dimethyl-[5-(2-methylprop-2-enoylamino)pentyl]azaniumyl]butanoate.
What is the SMILES notation for 4-[dimethyl-[5-(2-methylprop-2-enoylamino)pentyl]azaniumyl]butanoate?
The canonical SMILES for 4-[dimethyl-[5-(2-methylprop-2-enoylamino)pentyl]azaniumyl]butanoate is C=C(C)C(=O)NCCCCC[N+](C)(C)CCCC(=O)[O-].
What is the InChIKey of 4-[dimethyl-[5-(2-methylprop-2-enoylamino)pentyl]azaniumyl]butanoate?
The InChIKey is LMCMZXXCONCMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-13(2)15(20)16-10-6-5-7-11-17(3,4)12-8-9-14(18)19/h1,5-12H2,2-4H3,(H-,16,18,19,20).
What are the key properties of 4-[dimethyl-[5-(2-methylprop-2-enoylamino)pentyl]azaniumyl]butanoate?
4-[dimethyl-[5-(2-methylprop-2-enoylamino)pentyl]azaniumyl]butanoate has a molecular weight of 284.40 g/mol, XLogP of 0.46, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl-[5-(2-methylprop-2-enoylamino)pentyl]azaniumyl]butanoate is sourced from PubChem (CID 118143364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).