ethyl 4-decyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate

C20H37N2O2+ — CID 3030275

IUPACethyl 4-decyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate
SMILESC#CC[N+]1(CCCCCCCCCC)CCN(C(=O)OCC)CC1
InChIInChI=1S/C20H37N2O2/c1-4-7-8-9-10-11-12-13-17-22(16-5-2)18-14-21(15-19-22)20(23)24-6-3/h2H,4,6-19H2,1,3H3/q+1
InChIKeyIGZQJBGSAIXSRZ-UHFFFAOYSA-N
MW337.53 g/mol
LogP4.05
Rot. Bonds11

About ethyl 4-decyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate

ethyl 4-decyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate (PubChem CID 3030275) has the molecular formula C20H37N2O2+ and a molecular weight of 337.53 g/mol. Its IUPAC name is ethyl 4-decyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-decyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate
PubChem CID3030275
Molecular FormulaC20H37N2O2+
Molecular Weight337.53 g/mol
Exact Mass337.28
IUPAC Nameethyl 4-decyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate
SMILESC#CC[N+]1(CCCCCCCCCC)CCN(C(=O)OCC)CC1
InChIInChI=1S/C20H37N2O2/c1-4-7-8-9-10-11-12-13-17-22(16-5-2)18-14-21(15-19-22)20(23)24-6-3/h2H,4,6-19H2,1,3H3/q+1
InChIKeyIGZQJBGSAIXSRZ-UHFFFAOYSA-N
XLogP4.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.53
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methyl-4-nonylpiperazin-4-ium-1-carboxylate iodide
CID 3066335
ethyl 4-methyl-4-tetradecylpiperazin-4-ium-1-carboxylate bromide
CID 24842338
ethyl 4-hexylpiperazine-1-carboxylate
CID 78822686
ethyl azacycloundecane-1-carboxylate
CID 67670496
ethyl pyrrolidine-1-carboxylate;methanol
CID 153400940
ethyl azetidine-1-carboxylate
CID 14088501
butyl aziridine-1-carboxylate
CID 12641
CID 58731641
CID 58731641
N,N-diethyl-4-methyl-4-tetradecylpiperazin-4-ium-1-carboxamide
CID 3030329
ethyl 4-[butyl(methyl)carbamoyl]piperazine-1-carboxylate
CID 108989937
1,1-didecylaziridin-1-ium
CID 87392693
ethyl 4-carbamoylpiperazine-1-carboxylate
CID 82076471

Frequently Asked Questions

What is the IUPAC name of ethyl 4-decyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-decyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate (CID 3030275) is ethyl 4-decyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-decyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-decyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate is C#CC[N+]1(CCCCCCCCCC)CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-decyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate?
The InChIKey is IGZQJBGSAIXSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N2O2/c1-4-7-8-9-10-11-12-13-17-22(16-5-2)18-14-21(15-19-22)20(23)24-6-3/h2H,4,6-19H2,1,3H3/q+1.
What are the key properties of ethyl 4-decyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate?
ethyl 4-decyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate has a molecular weight of 337.53 g/mol, XLogP of 4.05, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-decyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate is sourced from PubChem (CID 3030275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).