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

C19H37IN2O2 — CID 3066862

IUPACethyl 4-methyl-4-undec-10-enylpiperazin-4-ium-1-carboxylate iodide
SMILESC=CCCCCCCCCC[N+]1(C)CCN(C(=O)OCC)CC1.[I-]
InChIInChI=1S/C19H37N2O2.HI/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;1H/q+1;/p-1
InChIKeyVWMYXHGPBKEULF-UHFFFAOYSA-M
MW452.42 g/mol
LogP1.22
Rot. Bonds11

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

ethyl 4-methyl-4-undec-10-enylpiperazin-4-ium-1-carboxylate iodide (PubChem CID 3066862) has the molecular formula C19H37IN2O2 and a molecular weight of 452.42 g/mol. Its IUPAC name is ethyl 4-methyl-4-undec-10-enylpiperazin-4-ium-1-carboxylate iodide.

Molecular Properties

Compound Nameethyl 4-methyl-4-undec-10-enylpiperazin-4-ium-1-carboxylate iodide
PubChem CID3066862
Molecular FormulaC19H37IN2O2
Molecular Weight452.42 g/mol
Exact Mass452.19
IUPAC Nameethyl 4-methyl-4-undec-10-enylpiperazin-4-ium-1-carboxylate iodide
SMILESC=CCCCCCCCCC[N+]1(C)CCN(C(=O)OCC)CC1.[I-]
InChIInChI=1S/C19H37N2O2.HI/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;1H/q+1;/p-1
InChIKeyVWMYXHGPBKEULF-UHFFFAOYSA-M
XLogP1.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 iodide?
The IUPAC name of ethyl 4-methyl-4-undec-10-enylpiperazin-4-ium-1-carboxylate iodide (CID 3066862) is ethyl 4-methyl-4-undec-10-enylpiperazin-4-ium-1-carboxylate iodide.
What is the SMILES notation for ethyl 4-methyl-4-undec-10-enylpiperazin-4-ium-1-carboxylate iodide?
The canonical SMILES for ethyl 4-methyl-4-undec-10-enylpiperazin-4-ium-1-carboxylate iodide is C=CCCCCCCCCC[N+]1(C)CCN(C(=O)OCC)CC1.[I-].
What is the InChIKey of ethyl 4-methyl-4-undec-10-enylpiperazin-4-ium-1-carboxylate iodide?
The InChIKey is VWMYXHGPBKEULF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H37N2O2.HI/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;1H/q+1;/p-1.
What are the key properties of ethyl 4-methyl-4-undec-10-enylpiperazin-4-ium-1-carboxylate iodide?
ethyl 4-methyl-4-undec-10-enylpiperazin-4-ium-1-carboxylate iodide has a molecular weight of 452.42 g/mol, XLogP of 1.22, 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 iodide is sourced from PubChem (CID 3066862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).