1,1-diethylazetidin-1-ium-3-ol;(1,1-diethylazetidin-1-ium-3-yl) 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate;dichloride

C26H46Cl2N2O6 — CID 160901627

IUPAC1,1-diethylazetidin-1-ium-3-ol;(1,1-diethylazetidin-1-ium-3-yl) 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate;dichloride
SMILESC=C(C)C(=O)OC(=O)C(=C)C.C=C(C)C(=O)OC1C[N+](CC)(CC)C1.CC[N+]1(CC)CC(O)C1.[Cl-].[Cl-]
InChIInChI=1S/C11H20NO2.C8H10O3.C7H16NO.2ClH/c1-5-12(6-2)7-10(8-12)14-11(13)9(3)4;1-5(2)7(9)11-8(10)6(3)4;1-3-8(4-2)5-7(9)6-8;;/h10H,3,5-8H2,1-2,4H3;1,3H2,2,4H3;7,9H,3-6H2,1-2H3;2*1H/q+1;;+1;;/p-2
InChIKeyTXQCZBMPSAHSQS-UHFFFAOYSA-L
MW553.57 g/mol
LogP-3.22
Rot. Bonds8

About 1,1-diethylazetidin-1-ium-3-ol;(1,1-diethylazetidin-1-ium-3-yl) 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate;dichloride

1,1-diethylazetidin-1-ium-3-ol;(1,1-diethylazetidin-1-ium-3-yl) 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate;dichloride (PubChem CID 160901627) has the molecular formula C26H46Cl2N2O6 and a molecular weight of 553.57 g/mol. Its IUPAC name is 1,1-diethylazetidin-1-ium-3-ol;(1,1-diethylazetidin-1-ium-3-yl) 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate;dichloride.

Molecular Properties

Compound Name1,1-diethylazetidin-1-ium-3-ol;(1,1-diethylazetidin-1-ium-3-yl) 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate;dichloride
PubChem CID160901627
Molecular FormulaC26H46Cl2N2O6
Molecular Weight553.57 g/mol
Exact Mass552.27
IUPAC Name1,1-diethylazetidin-1-ium-3-ol;(1,1-diethylazetidin-1-ium-3-yl) 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate;dichloride
SMILESC=C(C)C(=O)OC(=O)C(=C)C.C=C(C)C(=O)OC1C[N+](CC)(CC)C1.CC[N+]1(CC)CC(O)C1.[Cl-].[Cl-]
InChIInChI=1S/C11H20NO2.C8H10O3.C7H16NO.2ClH/c1-5-12(6-2)7-10(8-12)14-11(13)9(3)4;1-5(2)7(9)11-8(10)6(3)4;1-3-8(4-2)5-7(9)6-8;;/h10H,3,5-8H2,1-2,4H3;1,3H2,2,4H3;7,9H,3-6H2,1-2H3;2*1H/q+1;;+1;;/p-2
InChIKeyTXQCZBMPSAHSQS-UHFFFAOYSA-L
XLogP-3.22
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.57
LogP ≤ 5-3.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800
(4-ethoxycyclohexyl) 2-methylprop-2-enoate
CID 147130930
(4-ethylcyclohexyl) 2-methylprop-2-enoate
CID 22250722
(1-acetylpyrrolidin-3-yl) 2-methylprop-2-enoate;1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 161320401
butane-2,2-diol;cyclohexyl 2-methylprop-2-enoate
CID 174949119
cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373
(1,1,2,2,6,6-hexamethylpiperidin-1-ium-4-yl) 2-methylprop-2-enoate
CID 134380283
cyclododecyl 2-methylprop-2-enoate;methane
CID 174824208
cyclohexyl 2-methylprop-2-enoate;methanol
CID 67315224
(4-ethyl-4-hydroxycyclohexyl) 2-methylprop-2-enoate
CID 130305226
(3,4-diethoxycyclohexyl) 2-methylprop-2-enoate
CID 174980293
(4-butylcyclohexyl) 2-methylprop-2-enoate
CID 19083728

Frequently Asked Questions

What is the IUPAC name of 1,1-diethylazetidin-1-ium-3-ol;(1,1-diethylazetidin-1-ium-3-yl) 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate;dichloride?
The IUPAC name of 1,1-diethylazetidin-1-ium-3-ol;(1,1-diethylazetidin-1-ium-3-yl) 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate;dichloride (CID 160901627) is 1,1-diethylazetidin-1-ium-3-ol;(1,1-diethylazetidin-1-ium-3-yl) 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate;dichloride.
What is the SMILES notation for 1,1-diethylazetidin-1-ium-3-ol;(1,1-diethylazetidin-1-ium-3-yl) 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate;dichloride?
The canonical SMILES for 1,1-diethylazetidin-1-ium-3-ol;(1,1-diethylazetidin-1-ium-3-yl) 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate;dichloride is C=C(C)C(=O)OC(=O)C(=C)C.C=C(C)C(=O)OC1C[N+](CC)(CC)C1.CC[N+]1(CC)CC(O)C1.[Cl-].[Cl-].
What is the InChIKey of 1,1-diethylazetidin-1-ium-3-ol;(1,1-diethylazetidin-1-ium-3-yl) 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate;dichloride?
The InChIKey is TXQCZBMPSAHSQS-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H20NO2.C8H10O3.C7H16NO.2ClH/c1-5-12(6-2)7-10(8-12)14-11(13)9(3)4;1-5(2)7(9)11-8(10)6(3)4;1-3-8(4-2)5-7(9)6-8;;/h10H,3,5-8H2,1-2,4H3;1,3H2,2,4H3;7,9H,3-6H2,1-2H3;2*1H/q+1;;+1;;/p-2.
What are the key properties of 1,1-diethylazetidin-1-ium-3-ol;(1,1-diethylazetidin-1-ium-3-yl) 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate;dichloride?
1,1-diethylazetidin-1-ium-3-ol;(1,1-diethylazetidin-1-ium-3-yl) 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate;dichloride has a molecular weight of 553.57 g/mol, XLogP of -3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethylazetidin-1-ium-3-ol;(1,1-diethylazetidin-1-ium-3-yl) 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate;dichloride is sourced from PubChem (CID 160901627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).