ethyl 4-prop-2-enyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide

C13H21BrN2O2 — CID 24842294

IUPACethyl 4-prop-2-enyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide
SMILESC#CC[N+]1(CC=C)CCN(C(=O)OCC)CC1.[Br-]
InChIInChI=1S/C13H21N2O2.BrH/c1-4-9-15(10-5-2)11-7-14(8-12-15)13(16)17-6-3;/h1,5H,2,6-12H2,3H3;1H/q+1;/p-1
InChIKeyBGDJOUOARTVMDJ-UHFFFAOYSA-M
MW317.23 g/mol
LogP-1.90
Rot. Bonds4

About ethyl 4-prop-2-enyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide

ethyl 4-prop-2-enyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide (PubChem CID 24842294) has the molecular formula C13H21BrN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is ethyl 4-prop-2-enyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide.

Molecular Properties

Compound Nameethyl 4-prop-2-enyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide
PubChem CID24842294
Molecular FormulaC13H21BrN2O2
Molecular Weight317.23 g/mol
Exact Mass316.08
IUPAC Nameethyl 4-prop-2-enyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide
SMILESC#CC[N+]1(CC=C)CCN(C(=O)OCC)CC1.[Br-]
InChIInChI=1S/C13H21N2O2.BrH/c1-4-9-15(10-5-2)11-7-14(8-12-15)13(16)17-6-3;/h1,5H,2,6-12H2,3H3;1H/q+1;/p-1
InChIKeyBGDJOUOARTVMDJ-UHFFFAOYSA-M
XLogP-1.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 5-1.90
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-prop-2-enyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide?
The IUPAC name of ethyl 4-prop-2-enyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide (CID 24842294) is ethyl 4-prop-2-enyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide.
What is the SMILES notation for ethyl 4-prop-2-enyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide?
The canonical SMILES for ethyl 4-prop-2-enyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide is C#CC[N+]1(CC=C)CCN(C(=O)OCC)CC1.[Br-].
What is the InChIKey of ethyl 4-prop-2-enyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide?
The InChIKey is BGDJOUOARTVMDJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H21N2O2.BrH/c1-4-9-15(10-5-2)11-7-14(8-12-15)13(16)17-6-3;/h1,5H,2,6-12H2,3H3;1H/q+1;/p-1.
What are the key properties of ethyl 4-prop-2-enyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide?
ethyl 4-prop-2-enyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide has a molecular weight of 317.23 g/mol, XLogP of -1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-prop-2-enyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide is sourced from PubChem (CID 24842294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).