ethyl 4,4-bis(prop-2-enyl)piperazin-4-ium-1-carboxylate chloride

C13H23ClN2O2 — CID 24842311

IUPACethyl 4,4-bis(prop-2-enyl)piperazin-4-ium-1-carboxylate chloride
SMILESC=CC[N+]1(CC=C)CCN(C(=O)OCC)CC1.[Cl-]
InChIInChI=1S/C13H23N2O2.ClH/c1-4-9-15(10-5-2)11-7-14(8-12-15)13(16)17-6-3;/h4-5H,1-2,6-12H2,3H3;1H/q+1;/p-1
InChIKeyPJIGDLMHPHYHJR-UHFFFAOYSA-M
MW274.79 g/mol
LogP-1.35
Rot. Bonds5

About ethyl 4,4-bis(prop-2-enyl)piperazin-4-ium-1-carboxylate chloride

ethyl 4,4-bis(prop-2-enyl)piperazin-4-ium-1-carboxylate chloride (PubChem CID 24842311) has the molecular formula C13H23ClN2O2 and a molecular weight of 274.79 g/mol. Its IUPAC name is ethyl 4,4-bis(prop-2-enyl)piperazin-4-ium-1-carboxylate chloride.

Molecular Properties

Compound Nameethyl 4,4-bis(prop-2-enyl)piperazin-4-ium-1-carboxylate chloride
PubChem CID24842311
Molecular FormulaC13H23ClN2O2
Molecular Weight274.79 g/mol
Exact Mass274.14
IUPAC Nameethyl 4,4-bis(prop-2-enyl)piperazin-4-ium-1-carboxylate chloride
SMILESC=CC[N+]1(CC=C)CCN(C(=O)OCC)CC1.[Cl-]
InChIInChI=1S/C13H23N2O2.ClH/c1-4-9-15(10-5-2)11-7-14(8-12-15)13(16)17-6-3;/h4-5H,1-2,6-12H2,3H3;1H/q+1;/p-1
InChIKeyPJIGDLMHPHYHJR-UHFFFAOYSA-M
XLogP-1.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.79
LogP ≤ 5-1.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Diallyl piperazine-1,4-dicarboxylate
CID 1916974
1-Piperazinecarboxylic acid, 4-(2-(diethylamino)ethyl)-, propyl ester, hydrochloride
CID 212384
Cambridge id 5431559
CID 783685
2-Diethylaminoethyl 4-allylpiperazine-1-carboxylate
CID 515544
AG-H-08867
CID 11276205
Niosh/TM2989070
CID 24842294
4-Carboxy-1,1-diallylpiperazinium bromide ethyl ester
CID 24842309
Ethyl trans-4-allyl-2,5-dimethyl-1-piperazinecarboxylate
CID 10823138
Ethyl 4-prop-2-enylpiperazine-1-carboxylate
CID 17147483
4-Allyloxycarbonyl-1-methylpiperazine
CID 19836661
Prop-2-enyl 4-butylpiperazine-1-carboxylate
CID 20795374
Ethyl 2,5-dimethyl-4-prop-2-enylpiperazine-1-carboxylate
CID 22350032

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-bis(prop-2-enyl)piperazin-4-ium-1-carboxylate chloride?
The IUPAC name of ethyl 4,4-bis(prop-2-enyl)piperazin-4-ium-1-carboxylate chloride (CID 24842311) is ethyl 4,4-bis(prop-2-enyl)piperazin-4-ium-1-carboxylate chloride.
What is the SMILES notation for ethyl 4,4-bis(prop-2-enyl)piperazin-4-ium-1-carboxylate chloride?
The canonical SMILES for ethyl 4,4-bis(prop-2-enyl)piperazin-4-ium-1-carboxylate chloride is C=CC[N+]1(CC=C)CCN(C(=O)OCC)CC1.[Cl-].
What is the InChIKey of ethyl 4,4-bis(prop-2-enyl)piperazin-4-ium-1-carboxylate chloride?
The InChIKey is PJIGDLMHPHYHJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H23N2O2.ClH/c1-4-9-15(10-5-2)11-7-14(8-12-15)13(16)17-6-3;/h4-5H,1-2,6-12H2,3H3;1H/q+1;/p-1.
What are the key properties of ethyl 4,4-bis(prop-2-enyl)piperazin-4-ium-1-carboxylate chloride?
ethyl 4,4-bis(prop-2-enyl)piperazin-4-ium-1-carboxylate chloride has a molecular weight of 274.79 g/mol, XLogP of -1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-bis(prop-2-enyl)piperazin-4-ium-1-carboxylate chloride is sourced from PubChem (CID 24842311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).