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

C19H39BrN2O2 — CID 3066169

IUPACethyl 4-methyl-4-undecylpiperazin-4-ium-1-carboxylate bromide
SMILESCCCCCCCCCCC[N+]1(C)CCN(C(=O)OCC)CC1.[Br-]
InChIInChI=1S/C19H39N2O2.BrH/c1-4-6-7-8-9-10-11-12-13-16-21(3)17-14-20(15-18-21)19(22)23-5-2;/h4-18H2,1-3H3;1H/q+1;/p-1
InChIKeyLLDHTNJSNVBRKG-UHFFFAOYSA-M
MW407.44 g/mol
LogP1.44
Rot. Bonds11

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

ethyl 4-methyl-4-undecylpiperazin-4-ium-1-carboxylate bromide (PubChem CID 3066169) has the molecular formula C19H39BrN2O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is ethyl 4-methyl-4-undecylpiperazin-4-ium-1-carboxylate bromide.

Molecular Properties

Compound Nameethyl 4-methyl-4-undecylpiperazin-4-ium-1-carboxylate bromide
PubChem CID3066169
Molecular FormulaC19H39BrN2O2
Molecular Weight407.44 g/mol
Exact Mass406.22
IUPAC Nameethyl 4-methyl-4-undecylpiperazin-4-ium-1-carboxylate bromide
SMILESCCCCCCCCCCC[N+]1(C)CCN(C(=O)OCC)CC1.[Br-]
InChIInChI=1S/C19H39N2O2.BrH/c1-4-6-7-8-9-10-11-12-13-16-21(3)17-14-20(15-18-21)19(22)23-5-2;/h4-18H2,1-3H3;1H/q+1;/p-1
InChIKeyLLDHTNJSNVBRKG-UHFFFAOYSA-M
XLogP1.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 51.44
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-4-undecylpiperazin-4-ium-1-carboxylate bromide?
The IUPAC name of ethyl 4-methyl-4-undecylpiperazin-4-ium-1-carboxylate bromide (CID 3066169) is ethyl 4-methyl-4-undecylpiperazin-4-ium-1-carboxylate bromide.
What is the SMILES notation for ethyl 4-methyl-4-undecylpiperazin-4-ium-1-carboxylate bromide?
The canonical SMILES for ethyl 4-methyl-4-undecylpiperazin-4-ium-1-carboxylate bromide is CCCCCCCCCCC[N+]1(C)CCN(C(=O)OCC)CC1.[Br-].
What is the InChIKey of ethyl 4-methyl-4-undecylpiperazin-4-ium-1-carboxylate bromide?
The InChIKey is LLDHTNJSNVBRKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H39N2O2.BrH/c1-4-6-7-8-9-10-11-12-13-16-21(3)17-14-20(15-18-21)19(22)23-5-2;/h4-18H2,1-3H3;1H/q+1;/p-1.
What are the key properties of ethyl 4-methyl-4-undecylpiperazin-4-ium-1-carboxylate bromide?
ethyl 4-methyl-4-undecylpiperazin-4-ium-1-carboxylate bromide has a molecular weight of 407.44 g/mol, XLogP of 1.44, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-4-undecylpiperazin-4-ium-1-carboxylate bromide is sourced from PubChem (CID 3066169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).