(4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate;triethyl(2-methylprop-2-enoyloxymethyl)azanium

C24H46N2O4+2 — CID 90692385

IUPAC(4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate;triethyl(2-methylprop-2-enoyloxymethyl)azanium
SMILESC=C(C)C(=O)OC[N+](CC)(CC)CC.C=C(C)C(=O)OC[N+]1(C)CCC(CC)CC1
InChIInChI=1S/C13H24NO2.C11H22NO2/c1-5-12-6-8-14(4,9-7-12)10-16-13(15)11(2)3;1-6-12(7-2,8-3)9-14-11(13)10(4)5/h12H,2,5-10H2,1,3-4H3;4,6-9H2,1-3,5H3/q2*+1
InChIKeyNJOCTNQGALOXAY-UHFFFAOYSA-N
MW426.64 g/mol
LogP4.27
Rot. Bonds10

About (4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate;triethyl(2-methylprop-2-enoyloxymethyl)azanium

(4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate;triethyl(2-methylprop-2-enoyloxymethyl)azanium (PubChem CID 90692385) has the molecular formula C24H46N2O4+2 and a molecular weight of 426.64 g/mol. Its IUPAC name is (4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate;triethyl(2-methylprop-2-enoyloxymethyl)azanium.

Molecular Properties

Compound Name(4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate;triethyl(2-methylprop-2-enoyloxymethyl)azanium
PubChem CID90692385
Molecular FormulaC24H46N2O4+2
Molecular Weight426.64 g/mol
Exact Mass426.34
IUPAC Name(4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate;triethyl(2-methylprop-2-enoyloxymethyl)azanium
SMILESC=C(C)C(=O)OC[N+](CC)(CC)CC.C=C(C)C(=O)OC[N+]1(C)CCC(CC)CC1
InChIInChI=1S/C13H24NO2.C11H22NO2/c1-5-12-6-8-14(4,9-7-12)10-16-13(15)11(2)3;1-6-12(7-2,8-3)9-14-11(13)10(4)5/h12H,2,5-10H2,1,3-4H3;4,6-9H2,1-3,5H3/q2*+1
InChIKeyNJOCTNQGALOXAY-UHFFFAOYSA-N
XLogP4.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.64
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

CID 18683039
CID 18683039
CID 18683041
CID 18683041
CID 18694577
CID 18694577
CID 20037421
CID 20037421
CID 59574936
CID 59574936
CID 102248421
CID 102248421
CID 139357201
CID 139357201
CID 18694574
CID 18694574
CID 64114448
CID 64114448
CID 64115049
CID 64115049
CID 77074183
CID 77074183
CID 77074954
CID 77074954

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate;triethyl(2-methylprop-2-enoyloxymethyl)azanium?
The IUPAC name of (4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate;triethyl(2-methylprop-2-enoyloxymethyl)azanium (CID 90692385) is (4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate;triethyl(2-methylprop-2-enoyloxymethyl)azanium.
What is the SMILES notation for (4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate;triethyl(2-methylprop-2-enoyloxymethyl)azanium?
The canonical SMILES for (4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate;triethyl(2-methylprop-2-enoyloxymethyl)azanium is C=C(C)C(=O)OC[N+](CC)(CC)CC.C=C(C)C(=O)OC[N+]1(C)CCC(CC)CC1.
What is the InChIKey of (4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate;triethyl(2-methylprop-2-enoyloxymethyl)azanium?
The InChIKey is NJOCTNQGALOXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24NO2.C11H22NO2/c1-5-12-6-8-14(4,9-7-12)10-16-13(15)11(2)3;1-6-12(7-2,8-3)9-14-11(13)10(4)5/h12H,2,5-10H2,1,3-4H3;4,6-9H2,1-3,5H3/q2*+1.
What are the key properties of (4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate;triethyl(2-methylprop-2-enoyloxymethyl)azanium?
(4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate;triethyl(2-methylprop-2-enoyloxymethyl)azanium has a molecular weight of 426.64 g/mol, XLogP of 4.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate;triethyl(2-methylprop-2-enoyloxymethyl)azanium is sourced from PubChem (CID 90692385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).