dimethyl-[3-(prop-2-enoylamino)propyl]azanium;propanoate

C11H22N2O3 — CID 169093048

IUPACdimethyl-[3-(prop-2-enoylamino)propyl]azanium;propanoate
SMILESC=CC(=O)NCCC[NH+](C)C.CCC(=O)[O-]
InChIInChI=1S/C8H16N2O.C3H6O2/c1-4-8(11)9-6-5-7-10(2)3;1-2-3(4)5/h4H,1,5-7H2,2-3H3,(H,9,11);2H2,1H3,(H,4,5)
InChIKeyANXQXGKRECTFAC-UHFFFAOYSA-N
MW230.31 g/mol
LogP-2.03
Rot. Bonds6

About dimethyl-[3-(prop-2-enoylamino)propyl]azanium;propanoate

dimethyl-[3-(prop-2-enoylamino)propyl]azanium;propanoate (PubChem CID 169093048) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is dimethyl-[3-(prop-2-enoylamino)propyl]azanium;propanoate.

Molecular Properties

Compound Namedimethyl-[3-(prop-2-enoylamino)propyl]azanium;propanoate
PubChem CID169093048
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Namedimethyl-[3-(prop-2-enoylamino)propyl]azanium;propanoate
SMILESC=CC(=O)NCCC[NH+](C)C.CCC(=O)[O-]
InChIInChI=1S/C8H16N2O.C3H6O2/c1-4-8(11)9-6-5-7-10(2)3;1-2-3(4)5/h4H,1,5-7H2,2-3H3,(H,9,11);2H2,1H3,(H,4,5)
InChIKeyANXQXGKRECTFAC-UHFFFAOYSA-N
XLogP-2.03
TPSA73.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 5-2.03
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(prop-2-enoylamino)propyl]azanium;propanoate?
The IUPAC name of dimethyl-[3-(prop-2-enoylamino)propyl]azanium;propanoate (CID 169093048) is dimethyl-[3-(prop-2-enoylamino)propyl]azanium;propanoate.
What is the SMILES notation for dimethyl-[3-(prop-2-enoylamino)propyl]azanium;propanoate?
The canonical SMILES for dimethyl-[3-(prop-2-enoylamino)propyl]azanium;propanoate is C=CC(=O)NCCC[NH+](C)C.CCC(=O)[O-].
What is the InChIKey of dimethyl-[3-(prop-2-enoylamino)propyl]azanium;propanoate?
The InChIKey is ANXQXGKRECTFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O.C3H6O2/c1-4-8(11)9-6-5-7-10(2)3;1-2-3(4)5/h4H,1,5-7H2,2-3H3,(H,9,11);2H2,1H3,(H,4,5).
What are the key properties of dimethyl-[3-(prop-2-enoylamino)propyl]azanium;propanoate?
dimethyl-[3-(prop-2-enoylamino)propyl]azanium;propanoate has a molecular weight of 230.31 g/mol, XLogP of -2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(prop-2-enoylamino)propyl]azanium;propanoate is sourced from PubChem (CID 169093048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).