ethyl 4-methyl-4-tetradecylpiperazin-4-ium-1-carboxylate bromide

C22H45BrN2O2 — CID 24842338

IUPACethyl 4-methyl-4-tetradecylpiperazin-4-ium-1-carboxylate bromide
SMILESCCCCCCCCCCCCCC[N+]1(C)CCN(C(=O)OCC)CC1.[Br-]
InChIInChI=1S/C22H45N2O2.BrH/c1-4-6-7-8-9-10-11-12-13-14-15-16-19-24(3)20-17-23(18-21-24)22(25)26-5-2;/h4-21H2,1-3H3;1H/q+1;/p-1
InChIKeyOUOHTACHNOVZNI-UHFFFAOYSA-M
MW449.52 g/mol
LogP2.61
Rot. Bonds14

About ethyl 4-methyl-4-tetradecylpiperazin-4-ium-1-carboxylate bromide

ethyl 4-methyl-4-tetradecylpiperazin-4-ium-1-carboxylate bromide (PubChem CID 24842338) has the molecular formula C22H45BrN2O2 and a molecular weight of 449.52 g/mol. Its IUPAC name is ethyl 4-methyl-4-tetradecylpiperazin-4-ium-1-carboxylate bromide.

Molecular Properties

Compound Nameethyl 4-methyl-4-tetradecylpiperazin-4-ium-1-carboxylate bromide
PubChem CID24842338
Molecular FormulaC22H45BrN2O2
Molecular Weight449.52 g/mol
Exact Mass448.27
IUPAC Nameethyl 4-methyl-4-tetradecylpiperazin-4-ium-1-carboxylate bromide
SMILESCCCCCCCCCCCCCC[N+]1(C)CCN(C(=O)OCC)CC1.[Br-]
InChIInChI=1S/C22H45N2O2.BrH/c1-4-6-7-8-9-10-11-12-13-14-15-16-19-24(3)20-17-23(18-21-24)22(25)26-5-2;/h4-21H2,1-3H3;1H/q+1;/p-1
InChIKeyOUOHTACHNOVZNI-UHFFFAOYSA-M
XLogP2.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 52.61
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

ethyl 4-methyl-4-nonylpiperazin-4-ium-1-carboxylate iodide
CID 3066335
ethyl 4-decyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate
CID 3030275
N,N-diethyl-4-methyl-4-tetradecylpiperazin-4-ium-1-carboxamide
CID 3030329
1-(4-methyl-4-pent-4-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide
CID 24945818
ethyl 4-hexylpiperazine-1-carboxylate
CID 78822686
1,4-dimethyl-1-tetracosylpiperazin-1-ium
CID 68978139
1-dodecyl-1,4-dimethylpiperazin-1-ium
CID 68979496
1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium
CID 101485350
4-butyl-1-hexyl-1-methylpiperazin-1-ium
CID 171634022
1-heptyl-1-methylpyrrolidin-1-ium acetate
CID 171569618
ethyl azetidine-1-carboxylate
CID 14088501
1-methyl-1-nonylpyrrolidin-1-ium
CID 66835403

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-4-tetradecylpiperazin-4-ium-1-carboxylate bromide?
The IUPAC name of ethyl 4-methyl-4-tetradecylpiperazin-4-ium-1-carboxylate bromide (CID 24842338) is ethyl 4-methyl-4-tetradecylpiperazin-4-ium-1-carboxylate bromide.
What is the SMILES notation for ethyl 4-methyl-4-tetradecylpiperazin-4-ium-1-carboxylate bromide?
The canonical SMILES for ethyl 4-methyl-4-tetradecylpiperazin-4-ium-1-carboxylate bromide is CCCCCCCCCCCCCC[N+]1(C)CCN(C(=O)OCC)CC1.[Br-].
What is the InChIKey of ethyl 4-methyl-4-tetradecylpiperazin-4-ium-1-carboxylate bromide?
The InChIKey is OUOHTACHNOVZNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H45N2O2.BrH/c1-4-6-7-8-9-10-11-12-13-14-15-16-19-24(3)20-17-23(18-21-24)22(25)26-5-2;/h4-21H2,1-3H3;1H/q+1;/p-1.
What are the key properties of ethyl 4-methyl-4-tetradecylpiperazin-4-ium-1-carboxylate bromide?
ethyl 4-methyl-4-tetradecylpiperazin-4-ium-1-carboxylate bromide has a molecular weight of 449.52 g/mol, XLogP of 2.61, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-4-tetradecylpiperazin-4-ium-1-carboxylate bromide is sourced from PubChem (CID 24842338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).