2-[4-methyl-4-(2-octadecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl octadecanoate

C45H89N2O4+ — CID 21117794

IUPAC2-[4-methyl-4-(2-octadecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCN1CC[N+](C)(CCOC(=O)CCCCCCCCCCCCCCCCC)CC1
InChIInChI=1S/C45H89N2O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-44(48)50-42-38-46-36-39-47(3,40-37-46)41-43-51-45(49)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-43H2,1-3H3/q+1
InChIKeyYPPZUYWMQKWRTL-UHFFFAOYSA-N
MW722.22 g/mol
LogP12.36
Rot. Bonds38

About 2-[4-methyl-4-(2-octadecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl octadecanoate

2-[4-methyl-4-(2-octadecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl octadecanoate (PubChem CID 21117794) has the molecular formula C45H89N2O4+ and a molecular weight of 722.22 g/mol. Its IUPAC name is 2-[4-methyl-4-(2-octadecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl octadecanoate.

Molecular Properties

Compound Name2-[4-methyl-4-(2-octadecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl octadecanoate
PubChem CID21117794
Molecular FormulaC45H89N2O4+
Molecular Weight722.22 g/mol
Exact Mass721.68
IUPAC Name2-[4-methyl-4-(2-octadecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCN1CC[N+](C)(CCOC(=O)CCCCCCCCCCCCCCCCC)CC1
InChIInChI=1S/C45H89N2O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-44(48)50-42-38-46-36-39-47(3,40-37-46)41-43-51-45(49)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-43H2,1-3H3/q+1
InChIKeyYPPZUYWMQKWRTL-UHFFFAOYSA-N
XLogP12.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.22
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

2-piperidin-1-ylethyl heptadecanoate
CID 118631056
2-piperidin-1-ylethyl hexanoate
CID 59204070
2-morpholin-4-ylethyl octanoate
CID 23118480
2-[3-iodo-4-propyl-4-(2-tetradecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl tetradecanoate
CID 54349988
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
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-piperidin-1-ylethyl (Z)-octadec-9-enoate
CID 90811222
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl octadec-9-enoate
CID 76740441
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
4-butyl-1-hexyl-1-methylpiperazin-1-ium
CID 171634022

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-4-(2-octadecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl octadecanoate?
The IUPAC name of 2-[4-methyl-4-(2-octadecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl octadecanoate (CID 21117794) is 2-[4-methyl-4-(2-octadecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl octadecanoate.
What is the SMILES notation for 2-[4-methyl-4-(2-octadecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl octadecanoate?
The canonical SMILES for 2-[4-methyl-4-(2-octadecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCN1CC[N+](C)(CCOC(=O)CCCCCCCCCCCCCCCCC)CC1.
What is the InChIKey of 2-[4-methyl-4-(2-octadecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl octadecanoate?
The InChIKey is YPPZUYWMQKWRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H89N2O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-44(48)50-42-38-46-36-39-47(3,40-37-46)41-43-51-45(49)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-43H2,1-3H3/q+1.
What are the key properties of 2-[4-methyl-4-(2-octadecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl octadecanoate?
2-[4-methyl-4-(2-octadecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl octadecanoate has a molecular weight of 722.22 g/mol, XLogP of 12.36, 38 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-4-(2-octadecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl octadecanoate is sourced from PubChem (CID 21117794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).