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

C12H23ClN2O3 — CID 134926724

IUPAC(3-methoxy-3-oxopropyl)-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium chloride
SMILESC=C(C)C(=O)NCC[N+](C)(C)CCC(=O)OC.[Cl-]
InChIInChI=1S/C12H22N2O3.ClH/c1-10(2)12(16)13-7-9-14(3,4)8-6-11(15)17-5;/h1,6-9H2,2-5H3;1H
InChIKeyWWYNBSGTSCZIQO-UHFFFAOYSA-N
MW278.78 g/mol
LogP-2.68
Rot. Bonds7

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

(3-methoxy-3-oxopropyl)-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium chloride (PubChem CID 134926724) has the molecular formula C12H23ClN2O3 and a molecular weight of 278.78 g/mol. Its IUPAC name is (3-methoxy-3-oxopropyl)-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium chloride.

Molecular Properties

Compound Name(3-methoxy-3-oxopropyl)-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium chloride
PubChem CID134926724
Molecular FormulaC12H23ClN2O3
Molecular Weight278.78 g/mol
Exact Mass278.14
IUPAC Name(3-methoxy-3-oxopropyl)-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium chloride
SMILESC=C(C)C(=O)NCC[N+](C)(C)CCC(=O)OC.[Cl-]
InChIInChI=1S/C12H22N2O3.ClH/c1-10(2)12(16)13-7-9-14(3,4)8-6-11(15)17-5;/h1,6-9H2,2-5H3;1H
InChIKeyWWYNBSGTSCZIQO-UHFFFAOYSA-N
XLogP-2.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 5-2.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[2-(2-methylprop-2-enoylamino)ethyl]azanium chloride?
The IUPAC name of (3-methoxy-3-oxopropyl)-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium chloride (CID 134926724) is (3-methoxy-3-oxopropyl)-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium chloride.
What is the SMILES notation for (3-methoxy-3-oxopropyl)-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium chloride?
The canonical SMILES for (3-methoxy-3-oxopropyl)-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium chloride is C=C(C)C(=O)NCC[N+](C)(C)CCC(=O)OC.[Cl-].
What is the InChIKey of (3-methoxy-3-oxopropyl)-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium chloride?
The InChIKey is WWYNBSGTSCZIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3.ClH/c1-10(2)12(16)13-7-9-14(3,4)8-6-11(15)17-5;/h1,6-9H2,2-5H3;1H.
What are the key properties of (3-methoxy-3-oxopropyl)-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium chloride?
(3-methoxy-3-oxopropyl)-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium chloride has a molecular weight of 278.78 g/mol, XLogP of -2.68, 7 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-[2-(2-methylprop-2-enoylamino)ethyl]azanium chloride is sourced from PubChem (CID 134926724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).