ethyl 4-heptyl-4-methylpiperazin-4-ium-1-carboxylate bromide

C15H31BrN2O2 — CID 3066196

IUPACethyl 4-heptyl-4-methylpiperazin-4-ium-1-carboxylate bromide
SMILESCCCCCCC[N+]1(C)CCN(C(=O)OCC)CC1.[Br-]
InChIInChI=1S/C15H31N2O2.BrH/c1-4-6-7-8-9-12-17(3)13-10-16(11-14-17)15(18)19-5-2;/h4-14H2,1-3H3;1H/q+1;/p-1
InChIKeyILPUKTGWZCSEGI-UHFFFAOYSA-M
MW351.33 g/mol
LogP-0.12
Rot. Bonds7

About ethyl 4-heptyl-4-methylpiperazin-4-ium-1-carboxylate bromide

ethyl 4-heptyl-4-methylpiperazin-4-ium-1-carboxylate bromide (PubChem CID 3066196) has the molecular formula C15H31BrN2O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is ethyl 4-heptyl-4-methylpiperazin-4-ium-1-carboxylate bromide.

Molecular Properties

Compound Nameethyl 4-heptyl-4-methylpiperazin-4-ium-1-carboxylate bromide
PubChem CID3066196
Molecular FormulaC15H31BrN2O2
Molecular Weight351.33 g/mol
Exact Mass350.16
IUPAC Nameethyl 4-heptyl-4-methylpiperazin-4-ium-1-carboxylate bromide
SMILESCCCCCCC[N+]1(C)CCN(C(=O)OCC)CC1.[Br-]
InChIInChI=1S/C15H31N2O2.BrH/c1-4-6-7-8-9-12-17(3)13-10-16(11-14-17)15(18)19-5-2;/h4-14H2,1-3H3;1H/q+1;/p-1
InChIKeyILPUKTGWZCSEGI-UHFFFAOYSA-M
XLogP-0.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 5-0.12
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'}

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Related Compounds

1-Piperidinecarboxylic acid, ethyl ester
CID 21399
Ethyl 4-butylpiperazine-1-carboxylate
CID 116092
1-Piperazinecarboxylic acid, 4-propyl-, ethyl ester, hydrochloride
CID 116098
4-(Ethoxycarbonyl)-1-methyl-1-undecylpiperazin-1-ium bromide
CID 3066169
Piperazinium, 4-carboxy-1-dodecyl-1-methyl-, bromide, methyl ester
CID 3066171
4-(Ethoxycarbonyl)-1-methyl-1-octylpiperazin-1-ium bromide
CID 3066188
Piperazinium, 4-carboxy-1-octyl-1-(2-propynyl)-, bromide, ethyl ester
CID 3066313
4-(Ethoxycarbonyl)-1-ethyl-1-octylpiperazin-1-ium iodide
CID 3066333
Piperazinium, 4-carboxy-1-methyl-1-nonyl-, iodide, ethyl ester
CID 3066335
Butyl piperidine-1-carboxylate
CID 232662
Ethyl 4-propylpiperazine-1-carboxylate
CID 116099
Ethyl 4-decylpiperazine-1-carboxylate
CID 228932

Frequently Asked Questions

What is the IUPAC name of ethyl 4-heptyl-4-methylpiperazin-4-ium-1-carboxylate bromide?
The IUPAC name of ethyl 4-heptyl-4-methylpiperazin-4-ium-1-carboxylate bromide (CID 3066196) is ethyl 4-heptyl-4-methylpiperazin-4-ium-1-carboxylate bromide.
What is the SMILES notation for ethyl 4-heptyl-4-methylpiperazin-4-ium-1-carboxylate bromide?
The canonical SMILES for ethyl 4-heptyl-4-methylpiperazin-4-ium-1-carboxylate bromide is CCCCCCC[N+]1(C)CCN(C(=O)OCC)CC1.[Br-].
What is the InChIKey of ethyl 4-heptyl-4-methylpiperazin-4-ium-1-carboxylate bromide?
The InChIKey is ILPUKTGWZCSEGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H31N2O2.BrH/c1-4-6-7-8-9-12-17(3)13-10-16(11-14-17)15(18)19-5-2;/h4-14H2,1-3H3;1H/q+1;/p-1.
What are the key properties of ethyl 4-heptyl-4-methylpiperazin-4-ium-1-carboxylate bromide?
ethyl 4-heptyl-4-methylpiperazin-4-ium-1-carboxylate bromide has a molecular weight of 351.33 g/mol, XLogP of -0.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-heptyl-4-methylpiperazin-4-ium-1-carboxylate bromide is sourced from PubChem (CID 3066196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).