methyl 4-dodecyl-4-methylpiperazin-4-ium-1-carboxylate bromide

C19H39BrN2O2 — CID 3066171

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

About methyl 4-dodecyl-4-methylpiperazin-4-ium-1-carboxylate bromide

methyl 4-dodecyl-4-methylpiperazin-4-ium-1-carboxylate bromide (PubChem CID 3066171) has the molecular formula C19H39BrN2O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is methyl 4-dodecyl-4-methylpiperazin-4-ium-1-carboxylate bromide.

Molecular Properties

Compound Namemethyl 4-dodecyl-4-methylpiperazin-4-ium-1-carboxylate bromide
PubChem CID3066171
Molecular FormulaC19H39BrN2O2
Molecular Weight407.44 g/mol
Exact Mass406.22
IUPAC Namemethyl 4-dodecyl-4-methylpiperazin-4-ium-1-carboxylate bromide
SMILESCCCCCCCCCCCC[N+]1(C)CCN(C(=O)OC)CC1.[Br-]
InChIInChI=1S/C19H39N2O2.BrH/c1-4-5-6-7-8-9-10-11-12-13-16-21(2)17-14-20(15-18-21)19(22)23-3;/h4-18H2,1-3H3;1H/q+1;/p-1
InChIKeyWJAMPTQBGNHERD-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 methyl 4-dodecyl-4-methylpiperazin-4-ium-1-carboxylate bromide?
The IUPAC name of methyl 4-dodecyl-4-methylpiperazin-4-ium-1-carboxylate bromide (CID 3066171) is methyl 4-dodecyl-4-methylpiperazin-4-ium-1-carboxylate bromide.
What is the SMILES notation for methyl 4-dodecyl-4-methylpiperazin-4-ium-1-carboxylate bromide?
The canonical SMILES for methyl 4-dodecyl-4-methylpiperazin-4-ium-1-carboxylate bromide is CCCCCCCCCCCC[N+]1(C)CCN(C(=O)OC)CC1.[Br-].
What is the InChIKey of methyl 4-dodecyl-4-methylpiperazin-4-ium-1-carboxylate bromide?
The InChIKey is WJAMPTQBGNHERD-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H39N2O2.BrH/c1-4-5-6-7-8-9-10-11-12-13-16-21(2)17-14-20(15-18-21)19(22)23-3;/h4-18H2,1-3H3;1H/q+1;/p-1.
What are the key properties of methyl 4-dodecyl-4-methylpiperazin-4-ium-1-carboxylate bromide?
methyl 4-dodecyl-4-methylpiperazin-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 methyl 4-dodecyl-4-methylpiperazin-4-ium-1-carboxylate bromide is sourced from PubChem (CID 3066171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).