3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate

C12H22N2O3 — CID 12851417

IUPAC3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CCC(=O)[O-]
InChIInChI=1S/C12H22N2O3/c1-10(2)12(17)13-7-5-8-14(3,4)9-6-11(15)16/h1,5-9H2,2-4H3,(H-,13,15,16,17)
InChIKeyZXKSSAXYKYXUTK-UHFFFAOYSA-N
MW242.32 g/mol
LogP-0.71
Rot. Bonds8

About 3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate

3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate (PubChem CID 12851417) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate.

Molecular Properties

Compound Name3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate
PubChem CID12851417
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CCC(=O)[O-]
InChIInChI=1S/C12H22N2O3/c1-10(2)12(17)13-7-5-8-14(3,4)9-6-11(15)16/h1,5-9H2,2-4H3,(H-,13,15,16,17)
InChIKeyZXKSSAXYKYXUTK-UHFFFAOYSA-N
XLogP-0.71
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 ≤ 5-0.71
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-(3-(Dimethylamino)propyl)methacrylamide
CID 78882
Methacrylamidopropyltrimethylammonium chloride
CID 106428
N,N,N-trimethyl-3-[(2-methylacryloyl)amino]propan-1-aminium
CID 106429
Prop-2-enamide;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride
CID 6453666
Poly(carboxybetaine acrylamide)
CID 12851415
Trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
CID 177404233
2-Propenamide, N-[3-(diethylamino)propyl]-2-methyl-
CID 11651323
3-[(3-Acrylamidopropyl)dimethylammonio]propanoate, inverted exclamation markO95%
CID 12851416
2-Carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 12851418
N-methacryloyl-beta-alanine
CID 22483843
Methacrylamidopropylmethylammonium chloride
CID 129675389
N-(N,N-dicarboxymethylaminopropyl)methacrylamide
CID 129856324

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate?
The IUPAC name of 3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate (CID 12851417) is 3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate.
What is the SMILES notation for 3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate?
The canonical SMILES for 3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate is C=C(C)C(=O)NCCC[N+](C)(C)CCC(=O)[O-].
What is the InChIKey of 3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate?
The InChIKey is ZXKSSAXYKYXUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-10(2)12(17)13-7-5-8-14(3,4)9-6-11(15)16/h1,5-9H2,2-4H3,(H-,13,15,16,17).
What are the key properties of 3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate?
3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate has a molecular weight of 242.32 g/mol, XLogP of -0.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate is sourced from PubChem (CID 12851417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).