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

C16H33BrN2O2 — CID 3066188

IUPACethyl 4-methyl-4-octylpiperazin-4-ium-1-carboxylate bromide
SMILESCCCCCCCC[N+]1(C)CCN(C(=O)OCC)CC1.[Br-]
InChIInChI=1S/C16H33N2O2.BrH/c1-4-6-7-8-9-10-13-18(3)14-11-17(12-15-18)16(19)20-5-2;/h4-15H2,1-3H3;1H/q+1;/p-1
InChIKeyHAVWKANVEFUZKR-UHFFFAOYSA-M
MW365.36 g/mol
LogP0.27
Rot. Bonds8

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

ethyl 4-methyl-4-octylpiperazin-4-ium-1-carboxylate bromide (PubChem CID 3066188) has the molecular formula C16H33BrN2O2 and a molecular weight of 365.36 g/mol. Its IUPAC name is ethyl 4-methyl-4-octylpiperazin-4-ium-1-carboxylate bromide.

Molecular Properties

Compound Nameethyl 4-methyl-4-octylpiperazin-4-ium-1-carboxylate bromide
PubChem CID3066188
Molecular FormulaC16H33BrN2O2
Molecular Weight365.36 g/mol
Exact Mass364.17
IUPAC Nameethyl 4-methyl-4-octylpiperazin-4-ium-1-carboxylate bromide
SMILESCCCCCCCC[N+]1(C)CCN(C(=O)OCC)CC1.[Br-]
InChIInChI=1S/C16H33N2O2.BrH/c1-4-6-7-8-9-10-13-18(3)14-11-17(12-15-18)16(19)20-5-2;/h4-15H2,1-3H3;1H/q+1;/p-1
InChIKeyHAVWKANVEFUZKR-UHFFFAOYSA-M
XLogP0.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 50.27
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-octylpiperazin-4-ium-1-carboxylate bromide?
The IUPAC name of ethyl 4-methyl-4-octylpiperazin-4-ium-1-carboxylate bromide (CID 3066188) is ethyl 4-methyl-4-octylpiperazin-4-ium-1-carboxylate bromide.
What is the SMILES notation for ethyl 4-methyl-4-octylpiperazin-4-ium-1-carboxylate bromide?
The canonical SMILES for ethyl 4-methyl-4-octylpiperazin-4-ium-1-carboxylate bromide is CCCCCCCC[N+]1(C)CCN(C(=O)OCC)CC1.[Br-].
What is the InChIKey of ethyl 4-methyl-4-octylpiperazin-4-ium-1-carboxylate bromide?
The InChIKey is HAVWKANVEFUZKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H33N2O2.BrH/c1-4-6-7-8-9-10-13-18(3)14-11-17(12-15-18)16(19)20-5-2;/h4-15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of ethyl 4-methyl-4-octylpiperazin-4-ium-1-carboxylate bromide?
ethyl 4-methyl-4-octylpiperazin-4-ium-1-carboxylate bromide has a molecular weight of 365.36 g/mol, XLogP of 0.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-4-octylpiperazin-4-ium-1-carboxylate bromide is sourced from PubChem (CID 3066188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).