[2-ethenyl-1-[[2-ethenyl-2,6,6-trimethyl-4-(2-methylprop-2-enoyloxy)piperidin-1-yl]disulfanyl]-2,6,6-trimethylpiperidin-4-yl] 2-methylprop-2-enoate

C28H44N2O4S2 — CID 164769768

IUPAC[2-ethenyl-1-[[2-ethenyl-2,6,6-trimethyl-4-(2-methylprop-2-enoyloxy)piperidin-1-yl]disulfanyl]-2,6,6-trimethylpiperidin-4-yl] 2-methylprop-2-enoate
SMILESC=CC1(C)CC(OC(=O)C(=C)C)CC(C)(C)N1SSN1C(C)(C)CC(OC(=O)C(=C)C)CC1(C)C=C
InChIInChI=1S/C28H44N2O4S2/c1-13-27(11)17-21(33-23(31)19(3)4)15-25(7,8)29(27)35-36-30-26(9,10)16-22(18-28(30,12)14-2)34-24(32)20(5)6/h13-14,21-22H,1-3,5,15-18H2,4,6-12H3
InChIKeyJDFJGIRGVYCJFW-UHFFFAOYSA-N
MW536.80 g/mol
LogP6.81
Rot. Bonds9

About [2-ethenyl-1-[[2-ethenyl-2,6,6-trimethyl-4-(2-methylprop-2-enoyloxy)piperidin-1-yl]disulfanyl]-2,6,6-trimethylpiperidin-4-yl] 2-methylprop-2-enoate

[2-ethenyl-1-[[2-ethenyl-2,6,6-trimethyl-4-(2-methylprop-2-enoyloxy)piperidin-1-yl]disulfanyl]-2,6,6-trimethylpiperidin-4-yl] 2-methylprop-2-enoate (PubChem CID 164769768) has the molecular formula C28H44N2O4S2 and a molecular weight of 536.80 g/mol. Its IUPAC name is [2-ethenyl-1-[[2-ethenyl-2,6,6-trimethyl-4-(2-methylprop-2-enoyloxy)piperidin-1-yl]disulfanyl]-2,6,6-trimethylpiperidin-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-ethenyl-1-[[2-ethenyl-2,6,6-trimethyl-4-(2-methylprop-2-enoyloxy)piperidin-1-yl]disulfanyl]-2,6,6-trimethylpiperidin-4-yl] 2-methylprop-2-enoate
PubChem CID164769768
Molecular FormulaC28H44N2O4S2
Molecular Weight536.80 g/mol
Exact Mass536.27
IUPAC Name[2-ethenyl-1-[[2-ethenyl-2,6,6-trimethyl-4-(2-methylprop-2-enoyloxy)piperidin-1-yl]disulfanyl]-2,6,6-trimethylpiperidin-4-yl] 2-methylprop-2-enoate
SMILESC=CC1(C)CC(OC(=O)C(=C)C)CC(C)(C)N1SSN1C(C)(C)CC(OC(=O)C(=C)C)CC1(C)C=C
InChIInChI=1S/C28H44N2O4S2/c1-13-27(11)17-21(33-23(31)19(3)4)15-25(7,8)29(27)35-36-30-26(9,10)16-22(18-28(30,12)14-2)34-24(32)20(5)6/h13-14,21-22H,1-3,5,15-18H2,4,6-12H3
InChIKeyJDFJGIRGVYCJFW-UHFFFAOYSA-N
XLogP6.81
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.80
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-ethenyl-1-[[2-ethenyl-2,6,6-trimethyl-4-(2-methylprop-2-enoyloxy)piperidin-1-yl]disulfanyl]-2,6,6-trimethylpiperidin-4-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

(1,1,2,2,6,6-hexamethylpiperidin-1-ium-4-yl) 2-methylprop-2-enoate
CID 134380283
(2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl) 2-methylprop-2-enoate
CID 102481533
2-methylprop-2-enoyl chloride;2,2,6,6-tetramethyl-1-propoxypiperidin-4-ol;(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-methylprop-2-enoate
CID 158484355
(1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-methylprop-2-enoate
CID 89042777
1-(2-hydroxy-2-methylpropoxy)-2,2,6,6-tetramethylpiperidin-4-ol;[1-(2-hydroxy-2-methylpropoxy)-2,2,6,6-tetramethylpiperidin-4-yl] 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 158735519
(1-acetyloxy-2,2,6,6-tetramethylpiperidin-4-yl) acetate
CID 708860
(2,2-dimethyl-1,3-dioxan-5-yl) 2-methylprop-2-enoate
CID 54028035
(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) prop-2-enoate
CID 141336457
(2,2,6,6-tetramethyl-1-prop-2-enoxypiperidin-4-yl) acetate
CID 101373916
[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2,2,6,6-tetramethylpiperidin-4-yl] 2-methylprop-2-enoate
CID 19991765
bis(2,2,6,6-tetramethyl-1-prop-2-enoylpiperidin-4-yl) propanedioate
CID 141308414
bis(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl) but-2-enedioate
CID 154095957

Frequently Asked Questions

What is the IUPAC name of [2-ethenyl-1-[[2-ethenyl-2,6,6-trimethyl-4-(2-methylprop-2-enoyloxy)piperidin-1-yl]disulfanyl]-2,6,6-trimethylpiperidin-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [2-ethenyl-1-[[2-ethenyl-2,6,6-trimethyl-4-(2-methylprop-2-enoyloxy)piperidin-1-yl]disulfanyl]-2,6,6-trimethylpiperidin-4-yl] 2-methylprop-2-enoate (CID 164769768) is [2-ethenyl-1-[[2-ethenyl-2,6,6-trimethyl-4-(2-methylprop-2-enoyloxy)piperidin-1-yl]disulfanyl]-2,6,6-trimethylpiperidin-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-ethenyl-1-[[2-ethenyl-2,6,6-trimethyl-4-(2-methylprop-2-enoyloxy)piperidin-1-yl]disulfanyl]-2,6,6-trimethylpiperidin-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2-ethenyl-1-[[2-ethenyl-2,6,6-trimethyl-4-(2-methylprop-2-enoyloxy)piperidin-1-yl]disulfanyl]-2,6,6-trimethylpiperidin-4-yl] 2-methylprop-2-enoate is C=CC1(C)CC(OC(=O)C(=C)C)CC(C)(C)N1SSN1C(C)(C)CC(OC(=O)C(=C)C)CC1(C)C=C.
What is the InChIKey of [2-ethenyl-1-[[2-ethenyl-2,6,6-trimethyl-4-(2-methylprop-2-enoyloxy)piperidin-1-yl]disulfanyl]-2,6,6-trimethylpiperidin-4-yl] 2-methylprop-2-enoate?
The InChIKey is JDFJGIRGVYCJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O4S2/c1-13-27(11)17-21(33-23(31)19(3)4)15-25(7,8)29(27)35-36-30-26(9,10)16-22(18-28(30,12)14-2)34-24(32)20(5)6/h13-14,21-22H,1-3,5,15-18H2,4,6-12H3.
What are the key properties of [2-ethenyl-1-[[2-ethenyl-2,6,6-trimethyl-4-(2-methylprop-2-enoyloxy)piperidin-1-yl]disulfanyl]-2,6,6-trimethylpiperidin-4-yl] 2-methylprop-2-enoate?
[2-ethenyl-1-[[2-ethenyl-2,6,6-trimethyl-4-(2-methylprop-2-enoyloxy)piperidin-1-yl]disulfanyl]-2,6,6-trimethylpiperidin-4-yl] 2-methylprop-2-enoate has a molecular weight of 536.80 g/mol, XLogP of 6.81, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethenyl-1-[[2-ethenyl-2,6,6-trimethyl-4-(2-methylprop-2-enoyloxy)piperidin-1-yl]disulfanyl]-2,6,6-trimethylpiperidin-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 164769768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).