1,1-bis[1-[(Z)-octadec-9-enoxy]ethyl]piperazin-1-ium bromide

C44H87BrN2O2 — CID 90117754

IUPAC1,1-bis[1-[(Z)-octadec-9-enoxy]ethyl]piperazin-1-ium bromide
SMILESCCCCCCCC/C=C\CCCCCCCCOC(C)[N+]1(C(C)OCCCCCCCC/C=C\CCCCCCCC)CCNCC1.[Br-]
InChIInChI=1S/C44H87N2O2.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-47-43(3)46(39-37-45-38-40-46)44(4)48-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19-22,43-45H,5-18,23-42H2,1-4H3;1H/q+1;/p-1/b21-19-,22-20-;
InChIKeyDPNWFIWZQOQIIK-JDVCJPALSA-M
MW756.10 g/mol
LogP10.21
Rot. Bonds36

About 1,1-bis[1-[(Z)-octadec-9-enoxy]ethyl]piperazin-1-ium bromide

1,1-bis[1-[(Z)-octadec-9-enoxy]ethyl]piperazin-1-ium bromide (PubChem CID 90117754) has the molecular formula C44H87BrN2O2 and a molecular weight of 756.10 g/mol. Its IUPAC name is 1,1-bis[1-[(Z)-octadec-9-enoxy]ethyl]piperazin-1-ium bromide.

Molecular Properties

Compound Name1,1-bis[1-[(Z)-octadec-9-enoxy]ethyl]piperazin-1-ium bromide
PubChem CID90117754
Molecular FormulaC44H87BrN2O2
Molecular Weight756.10 g/mol
Exact Mass754.60
IUPAC Name1,1-bis[1-[(Z)-octadec-9-enoxy]ethyl]piperazin-1-ium bromide
SMILESCCCCCCCC/C=C\CCCCCCCCOC(C)[N+]1(C(C)OCCCCCCCC/C=C\CCCCCCCC)CCNCC1.[Br-]
InChIInChI=1S/C44H87N2O2.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-47-43(3)46(39-37-45-38-40-46)44(4)48-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19-22,43-45H,5-18,23-42H2,1-4H3;1H/q+1;/p-1/b21-19-,22-20-;
InChIKeyDPNWFIWZQOQIIK-JDVCJPALSA-M
XLogP10.21
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.10
LogP ≤ 510.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1,1-bis[1-[(Z)-octadec-9-enoxy]ethyl]piperazin-1-ium bromide?
The IUPAC name of 1,1-bis[1-[(Z)-octadec-9-enoxy]ethyl]piperazin-1-ium bromide (CID 90117754) is 1,1-bis[1-[(Z)-octadec-9-enoxy]ethyl]piperazin-1-ium bromide.
What is the SMILES notation for 1,1-bis[1-[(Z)-octadec-9-enoxy]ethyl]piperazin-1-ium bromide?
The canonical SMILES for 1,1-bis[1-[(Z)-octadec-9-enoxy]ethyl]piperazin-1-ium bromide is CCCCCCCC/C=C\CCCCCCCCOC(C)[N+]1(C(C)OCCCCCCCC/C=C\CCCCCCCC)CCNCC1.[Br-].
What is the InChIKey of 1,1-bis[1-[(Z)-octadec-9-enoxy]ethyl]piperazin-1-ium bromide?
The InChIKey is DPNWFIWZQOQIIK-JDVCJPALSA-M. The full InChI is InChI=1S/C44H87N2O2.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-47-43(3)46(39-37-45-38-40-46)44(4)48-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19-22,43-45H,5-18,23-42H2,1-4H3;1H/q+1;/p-1/b21-19-,22-20-;.
What are the key properties of 1,1-bis[1-[(Z)-octadec-9-enoxy]ethyl]piperazin-1-ium bromide?
1,1-bis[1-[(Z)-octadec-9-enoxy]ethyl]piperazin-1-ium bromide has a molecular weight of 756.10 g/mol, XLogP of 10.21, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[1-[(Z)-octadec-9-enoxy]ethyl]piperazin-1-ium bromide is sourced from PubChem (CID 90117754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).