2-prop-2-enoyloxyethyl 3-[1,4-dimethyl-4-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]piperazine-1,4-diium-1-yl]propanoate

C22H36N2O8+2 — CID 102107251

IUPAC2-prop-2-enoyloxyethyl 3-[1,4-dimethyl-4-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]piperazine-1,4-diium-1-yl]propanoate
SMILESC=CC(=O)OCCOC(=O)CC[N+]1(C)CC[N+](C)(CCC(=O)OCCOC(=O)C=C)CC1
InChIInChI=1S/C22H36N2O8/c1-5-19(25)29-15-17-31-21(27)7-9-23(3)11-13-24(4,14-12-23)10-8-22(28)32-18-16-30-20(26)6-2/h5-6H,1-2,7-18H2,3-4H3/q+2
InChIKeyKLXYNQMEFQDFAL-UHFFFAOYSA-N
MW456.54 g/mol
LogP0.22
Rot. Bonds14

About 2-prop-2-enoyloxyethyl 3-[1,4-dimethyl-4-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]piperazine-1,4-diium-1-yl]propanoate

2-prop-2-enoyloxyethyl 3-[1,4-dimethyl-4-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]piperazine-1,4-diium-1-yl]propanoate (PubChem CID 102107251) has the molecular formula C22H36N2O8+2 and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 3-[1,4-dimethyl-4-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]piperazine-1,4-diium-1-yl]propanoate.

Molecular Properties

Compound Name2-prop-2-enoyloxyethyl 3-[1,4-dimethyl-4-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]piperazine-1,4-diium-1-yl]propanoate
PubChem CID102107251
Molecular FormulaC22H36N2O8+2
Molecular Weight456.54 g/mol
Exact Mass456.25
IUPAC Name2-prop-2-enoyloxyethyl 3-[1,4-dimethyl-4-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]piperazine-1,4-diium-1-yl]propanoate
SMILESC=CC(=O)OCCOC(=O)CC[N+]1(C)CC[N+](C)(CCC(=O)OCCOC(=O)C=C)CC1
InChIInChI=1S/C22H36N2O8/c1-5-19(25)29-15-17-31-21(27)7-9-23(3)11-13-24(4,14-12-23)10-8-22(28)32-18-16-30-20(26)6-2/h5-6H,1-2,7-18H2,3-4H3/q+2
InChIKeyKLXYNQMEFQDFAL-UHFFFAOYSA-N
XLogP0.22
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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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Related Compounds

2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
2-prop-2-enoxyethyl 4-prop-2-enoyloxybutanoate
CID 161381501
ethyl 3-prop-2-enoyloxypropanoate
CID 14496496
5-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]pentyl 3-(4-methylmorpholin-4-ium-4-yl)propanoate
CID 10484596
4-O-(2-prop-2-enoyloxyethyl) 1-O-(3,3,3-trifluoropropyl) butanedioate
CID 88573928
methyl 3-prop-2-enoyloxypropanoate
CID 14496497
3-aminopropyl 3-prop-2-enoyloxypropanoate
CID 142038573
ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 100953940
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
2-(4-prop-2-enoyloxybutanoyloxy)ethyl 2-methylbutanoate
CID 58203094
4-O-tert-butyl 1-O-(4-prop-2-enoyloxybutyl) butanedioate
CID 121288895
4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid
CID 159615656

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoyloxyethyl 3-[1,4-dimethyl-4-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]piperazine-1,4-diium-1-yl]propanoate?
The IUPAC name of 2-prop-2-enoyloxyethyl 3-[1,4-dimethyl-4-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]piperazine-1,4-diium-1-yl]propanoate (CID 102107251) is 2-prop-2-enoyloxyethyl 3-[1,4-dimethyl-4-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]piperazine-1,4-diium-1-yl]propanoate.
What is the SMILES notation for 2-prop-2-enoyloxyethyl 3-[1,4-dimethyl-4-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]piperazine-1,4-diium-1-yl]propanoate?
The canonical SMILES for 2-prop-2-enoyloxyethyl 3-[1,4-dimethyl-4-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]piperazine-1,4-diium-1-yl]propanoate is C=CC(=O)OCCOC(=O)CC[N+]1(C)CC[N+](C)(CCC(=O)OCCOC(=O)C=C)CC1.
What is the InChIKey of 2-prop-2-enoyloxyethyl 3-[1,4-dimethyl-4-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]piperazine-1,4-diium-1-yl]propanoate?
The InChIKey is KLXYNQMEFQDFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O8/c1-5-19(25)29-15-17-31-21(27)7-9-23(3)11-13-24(4,14-12-23)10-8-22(28)32-18-16-30-20(26)6-2/h5-6H,1-2,7-18H2,3-4H3/q+2.
What are the key properties of 2-prop-2-enoyloxyethyl 3-[1,4-dimethyl-4-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]piperazine-1,4-diium-1-yl]propanoate?
2-prop-2-enoyloxyethyl 3-[1,4-dimethyl-4-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]piperazine-1,4-diium-1-yl]propanoate has a molecular weight of 456.54 g/mol, XLogP of 0.22, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyloxyethyl 3-[1,4-dimethyl-4-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]piperazine-1,4-diium-1-yl]propanoate is sourced from PubChem (CID 102107251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).