2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-octadec-9-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate

C50H99N2O12+ — CID 90259523

IUPAC2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-octadec-9-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate
SMILESCCCCCCCC/C=C/CCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)CCN1CC[N+](C)(CCCC)CC1
InChIInChI=1S/C50H99N2O12/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-54-30-31-55-32-33-56-34-35-57-36-37-58-38-39-59-40-41-60-42-43-61-44-45-62-46-47-63-48-49-64-50(53)22-23-51-24-27-52(3,28-25-51)26-7-5-2/h13-14H,4-12,15-49H2,1-3H3/q+1/b14-13+
InChIKeyUSJJPOOFWNXDNZ-BUHFOSPRSA-N
MW920.34 g/mol
LogP7.69
Rot. Bonds52

About 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-octadec-9-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-octadec-9-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate (PubChem CID 90259523) has the molecular formula C50H99N2O12+ and a molecular weight of 920.34 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-octadec-9-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-octadec-9-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate
PubChem CID90259523
Molecular FormulaC50H99N2O12+
Molecular Weight920.34 g/mol
Exact Mass919.72
IUPAC Name2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-octadec-9-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate
SMILESCCCCCCCC/C=C/CCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)CCN1CC[N+](C)(CCCC)CC1
InChIInChI=1S/C50H99N2O12/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-54-30-31-55-32-33-56-34-35-57-36-37-58-38-39-59-40-41-60-42-43-61-44-45-62-46-47-63-48-49-64-50(53)22-23-51-24-27-52(3,28-25-51)26-7-5-2/h13-14H,4-12,15-49H2,1-3H3/q+1/b14-13+
InChIKeyUSJJPOOFWNXDNZ-BUHFOSPRSA-N
XLogP7.69
TPSA121.84 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds52
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.34
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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'}

Analyze 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-octadec-9-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate with MolForge

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(Z)-octadec-9-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate
CID 90259908
2-[2-[(Z)-octadec-9-enoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate bromide
CID 90259783
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 90259776
2-[4-methyl-4-(2-octadecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl octadecanoate
CID 21117794
2-(2-propoxyethoxy)ethyl (Z)-octadec-9-enoate
CID 88956747
2-piperidin-1-ylethyl (Z)-octadec-9-enoate
CID 90811222
bis[(E)-tridec-5-enyl] butanedioate
CID 101280853
bis[(E)-tridec-6-enyl] butanedioate
CID 101280854
2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate
CID 22179243
2-(2-dodecanoyloxyethoxy)ethyl dodecanoate;(Z)-octadec-9-enoic acid
CID 161339452
dodecyl 3-piperidin-1-ylpropanoate
CID 91554899
4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate
CID 87250658

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-octadec-9-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate?
The IUPAC name of 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-octadec-9-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate (CID 90259523) is 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-octadec-9-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate.
What is the SMILES notation for 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-octadec-9-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate?
The canonical SMILES for 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-octadec-9-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate is CCCCCCCC/C=C/CCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)CCN1CC[N+](C)(CCCC)CC1.
What is the InChIKey of 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-octadec-9-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate?
The InChIKey is USJJPOOFWNXDNZ-BUHFOSPRSA-N. The full InChI is InChI=1S/C50H99N2O12/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-54-30-31-55-32-33-56-34-35-57-36-37-58-38-39-59-40-41-60-42-43-61-44-45-62-46-47-63-48-49-64-50(53)22-23-51-24-27-52(3,28-25-51)26-7-5-2/h13-14H,4-12,15-49H2,1-3H3/q+1/b14-13+.
What are the key properties of 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-octadec-9-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate?
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-octadec-9-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate has a molecular weight of 920.34 g/mol, XLogP of 7.69, 52 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-octadec-9-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate is sourced from PubChem (CID 90259523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).