ethyl 4-methyl-4-undec-10-enylpiperazin-4-ium-1-carboxylate

C19H37N2O2+ — CID 3066863

IUPACethyl 4-methyl-4-undec-10-enylpiperazin-4-ium-1-carboxylate
SMILESC=CCCCCCCCCC[N+]1(C)CCN(C(=O)OCC)CC1
InChIInChI=1S/C19H37N2O2/c1-4-6-7-8-9-10-11-12-13-16-21(3)17-14-20(15-18-21)19(22)23-5-2/h4H,1,5-18H2,2-3H3/q+1
InChIKeyOHHCJHKMQGCLAZ-UHFFFAOYSA-N
MW325.52 g/mol
LogP4.21
Rot. Bonds11

About ethyl 4-methyl-4-undec-10-enylpiperazin-4-ium-1-carboxylate

ethyl 4-methyl-4-undec-10-enylpiperazin-4-ium-1-carboxylate (PubChem CID 3066863) has the molecular formula C19H37N2O2+ and a molecular weight of 325.52 g/mol. Its IUPAC name is ethyl 4-methyl-4-undec-10-enylpiperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-4-undec-10-enylpiperazin-4-ium-1-carboxylate
PubChem CID3066863
Molecular FormulaC19H37N2O2+
Molecular Weight325.52 g/mol
Exact Mass325.28
IUPAC Nameethyl 4-methyl-4-undec-10-enylpiperazin-4-ium-1-carboxylate
SMILESC=CCCCCCCCCC[N+]1(C)CCN(C(=O)OCC)CC1
InChIInChI=1S/C19H37N2O2/c1-4-6-7-8-9-10-11-12-13-16-21(3)17-14-20(15-18-21)19(22)23-5-2/h4H,1,5-18H2,2-3H3/q+1
InChIKeyOHHCJHKMQGCLAZ-UHFFFAOYSA-N
XLogP4.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.52
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-undec-10-enylpiperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-methyl-4-undec-10-enylpiperazin-4-ium-1-carboxylate (CID 3066863) is ethyl 4-methyl-4-undec-10-enylpiperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-methyl-4-undec-10-enylpiperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-methyl-4-undec-10-enylpiperazin-4-ium-1-carboxylate is C=CCCCCCCCCC[N+]1(C)CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-methyl-4-undec-10-enylpiperazin-4-ium-1-carboxylate?
The InChIKey is OHHCJHKMQGCLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N2O2/c1-4-6-7-8-9-10-11-12-13-16-21(3)17-14-20(15-18-21)19(22)23-5-2/h4H,1,5-18H2,2-3H3/q+1.
What are the key properties of ethyl 4-methyl-4-undec-10-enylpiperazin-4-ium-1-carboxylate?
ethyl 4-methyl-4-undec-10-enylpiperazin-4-ium-1-carboxylate has a molecular weight of 325.52 g/mol, XLogP of 4.21, 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-undec-10-enylpiperazin-4-ium-1-carboxylate is sourced from PubChem (CID 3066863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).