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

C19H39N2O2+ — CID 3066172

IUPACmethyl 4-dodecyl-4-methylpiperazin-4-ium-1-carboxylate
SMILESCCCCCCCCCCCC[N+]1(C)CCN(C(=O)OC)CC1
InChIInChI=1S/C19H39N2O2/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/q+1
InChIKeyPKYALNMOQVYAKW-UHFFFAOYSA-N
MW327.53 g/mol
LogP4.44
Rot. Bonds11

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

methyl 4-dodecyl-4-methylpiperazin-4-ium-1-carboxylate (PubChem CID 3066172) has the molecular formula C19H39N2O2+ and a molecular weight of 327.53 g/mol. Its IUPAC name is methyl 4-dodecyl-4-methylpiperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-dodecyl-4-methylpiperazin-4-ium-1-carboxylate
PubChem CID3066172
Molecular FormulaC19H39N2O2+
Molecular Weight327.53 g/mol
Exact Mass327.30
IUPAC Namemethyl 4-dodecyl-4-methylpiperazin-4-ium-1-carboxylate
SMILESCCCCCCCCCCCC[N+]1(C)CCN(C(=O)OC)CC1
InChIInChI=1S/C19H39N2O2/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/q+1
InChIKeyPKYALNMOQVYAKW-UHFFFAOYSA-N
XLogP4.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.53
LogP ≤ 54.44
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?
The IUPAC name of methyl 4-dodecyl-4-methylpiperazin-4-ium-1-carboxylate (CID 3066172) is methyl 4-dodecyl-4-methylpiperazin-4-ium-1-carboxylate.
What is the SMILES notation for methyl 4-dodecyl-4-methylpiperazin-4-ium-1-carboxylate?
The canonical SMILES for methyl 4-dodecyl-4-methylpiperazin-4-ium-1-carboxylate is CCCCCCCCCCCC[N+]1(C)CCN(C(=O)OC)CC1.
What is the InChIKey of methyl 4-dodecyl-4-methylpiperazin-4-ium-1-carboxylate?
The InChIKey is PKYALNMOQVYAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N2O2/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/q+1.
What are the key properties of methyl 4-dodecyl-4-methylpiperazin-4-ium-1-carboxylate?
methyl 4-dodecyl-4-methylpiperazin-4-ium-1-carboxylate has a molecular weight of 327.53 g/mol, XLogP of 4.44, 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 is sourced from PubChem (CID 3066172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).