(3-methoxy-3-oxopropyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride

C13H25ClN2O3 — CID 134994267

IUPAC(3-methoxy-3-oxopropyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CCC(=O)OC.[Cl-]
InChIInChI=1S/C13H24N2O3.ClH/c1-11(2)13(17)14-8-6-9-15(3,4)10-7-12(16)18-5;/h1,6-10H2,2-5H3;1H
InChIKeyOLTQVELZANKOSO-UHFFFAOYSA-N
MW292.81 g/mol
LogP-2.29
Rot. Bonds8

About (3-methoxy-3-oxopropyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride

(3-methoxy-3-oxopropyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride (PubChem CID 134994267) has the molecular formula C13H25ClN2O3 and a molecular weight of 292.81 g/mol. Its IUPAC name is (3-methoxy-3-oxopropyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride.

Molecular Properties

Compound Name(3-methoxy-3-oxopropyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
PubChem CID134994267
Molecular FormulaC13H25ClN2O3
Molecular Weight292.81 g/mol
Exact Mass292.16
IUPAC Name(3-methoxy-3-oxopropyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CCC(=O)OC.[Cl-]
InChIInChI=1S/C13H24N2O3.ClH/c1-11(2)13(17)14-8-6-9-15(3,4)10-7-12(16)18-5;/h1,6-10H2,2-5H3;1H
InChIKeyOLTQVELZANKOSO-UHFFFAOYSA-N
XLogP-2.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 5-2.29
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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Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-oxopropyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride?
The IUPAC name of (3-methoxy-3-oxopropyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride (CID 134994267) is (3-methoxy-3-oxopropyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride.
What is the SMILES notation for (3-methoxy-3-oxopropyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride?
The canonical SMILES for (3-methoxy-3-oxopropyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride is C=C(C)C(=O)NCCC[N+](C)(C)CCC(=O)OC.[Cl-].
What is the InChIKey of (3-methoxy-3-oxopropyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride?
The InChIKey is OLTQVELZANKOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3.ClH/c1-11(2)13(17)14-8-6-9-15(3,4)10-7-12(16)18-5;/h1,6-10H2,2-5H3;1H.
What are the key properties of (3-methoxy-3-oxopropyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride?
(3-methoxy-3-oxopropyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride has a molecular weight of 292.81 g/mol, XLogP of -2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-oxopropyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride is sourced from PubChem (CID 134994267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).