4-[methyl-(2-methylprop-2-enoylamino)-propylazaniumyl]butanoate

C12H22N2O3 — CID 172832947

IUPAC4-[methyl-(2-methylprop-2-enoylamino)-propylazaniumyl]butanoate
SMILESC=C(C)C(=O)N[N+](C)(CCC)CCCC(=O)[O-]
InChIInChI=1S/C12H22N2O3/c1-5-8-14(4,9-6-7-11(15)16)13-12(17)10(2)3/h2,5-9H2,1,3-4H3,(H-,13,15,16,17)
InChIKeyVTJLYVJEJVRHDY-UHFFFAOYSA-N
MW242.32 g/mol
LogP-0.02
Rot. Bonds8

About 4-[methyl-(2-methylprop-2-enoylamino)-propylazaniumyl]butanoate

4-[methyl-(2-methylprop-2-enoylamino)-propylazaniumyl]butanoate (PubChem CID 172832947) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-[methyl-(2-methylprop-2-enoylamino)-propylazaniumyl]butanoate.

Molecular Properties

Compound Name4-[methyl-(2-methylprop-2-enoylamino)-propylazaniumyl]butanoate
PubChem CID172832947
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name4-[methyl-(2-methylprop-2-enoylamino)-propylazaniumyl]butanoate
SMILESC=C(C)C(=O)N[N+](C)(CCC)CCCC(=O)[O-]
InChIInChI=1S/C12H22N2O3/c1-5-8-14(4,9-6-7-11(15)16)13-12(17)10(2)3/h2,5-9H2,1,3-4H3,(H-,13,15,16,17)
InChIKeyVTJLYVJEJVRHDY-UHFFFAOYSA-N
XLogP-0.02
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxysulfonylpropyl-methyl-(2-methylprop-2-enoylamino)-propylazanium
CID 87721561
copper;dodecanoate;2-methylprop-2-enoate
CID 130339555
magnesium;bis(2-methylprop-2-enoic acid);bis(octadecanoate)
CID 173046343
hexadecanoate;tetramethylazanium
CID 14251637
decanedioate;bis(tributyl(methyl)azanium)
CID 141445266
dimethyl-[(2-methylprop-2-enoylamino)methyl]-propylazanium bromide
CID 87673706
dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]-propylazanium
CID 140958393
dimethyl(dioctadecyl)azanium;dodecanoate
CID 20560140
8-[decyl(dimethyl)azaniumyl]octanoate
CID 175686111
dihexadecyl(dimethyl)azanium;dodecanoate
CID 18702866
hexanoate;trimethyl(nonyl)azanium
CID 139992279
azanium tris(pentanoate)
CID 21124108

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(2-methylprop-2-enoylamino)-propylazaniumyl]butanoate?
The IUPAC name of 4-[methyl-(2-methylprop-2-enoylamino)-propylazaniumyl]butanoate (CID 172832947) is 4-[methyl-(2-methylprop-2-enoylamino)-propylazaniumyl]butanoate.
What is the SMILES notation for 4-[methyl-(2-methylprop-2-enoylamino)-propylazaniumyl]butanoate?
The canonical SMILES for 4-[methyl-(2-methylprop-2-enoylamino)-propylazaniumyl]butanoate is C=C(C)C(=O)N[N+](C)(CCC)CCCC(=O)[O-].
What is the InChIKey of 4-[methyl-(2-methylprop-2-enoylamino)-propylazaniumyl]butanoate?
The InChIKey is VTJLYVJEJVRHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-5-8-14(4,9-6-7-11(15)16)13-12(17)10(2)3/h2,5-9H2,1,3-4H3,(H-,13,15,16,17).
What are the key properties of 4-[methyl-(2-methylprop-2-enoylamino)-propylazaniumyl]butanoate?
4-[methyl-(2-methylprop-2-enoylamino)-propylazaniumyl]butanoate has a molecular weight of 242.32 g/mol, XLogP of -0.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(2-methylprop-2-enoylamino)-propylazaniumyl]butanoate is sourced from PubChem (CID 172832947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).