(Z)-N-[2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enamide;ethyl sulfate

C44H85N3O5S — CID 20838817

IUPAC(Z)-N-[2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enamide;ethyl sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCC[N+]1(CC)CCN=C1CCCCCCC/C=C\CCCCCCCC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C42H79N3O.C2H6O4S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-43-37-39-45(41,6-3)40-38-44-42(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-2-6-7(3,4)5/h19-22H,4-18,23-40H2,1-3H3;2H2,1H3,(H,3,4,5)/b21-19-,22-20-;
InChIKeyRUYPFPITFAOONF-JDVCJPALSA-N
MW768.25 g/mol
LogP11.91
Rot. Bonds36

About (Z)-N-[2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enamide;ethyl sulfate

(Z)-N-[2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enamide;ethyl sulfate (PubChem CID 20838817) has the molecular formula C44H85N3O5S and a molecular weight of 768.25 g/mol. Its IUPAC name is (Z)-N-[2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enamide;ethyl sulfate.

Molecular Properties

Compound Name(Z)-N-[2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enamide;ethyl sulfate
PubChem CID20838817
Molecular FormulaC44H85N3O5S
Molecular Weight768.25 g/mol
Exact Mass767.62
IUPAC Name(Z)-N-[2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enamide;ethyl sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCC[N+]1(CC)CCN=C1CCCCCCC/C=C\CCCCCCCC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C42H79N3O.C2H6O4S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-43-37-39-45(41,6-3)40-38-44-42(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-2-6-7(3,4)5/h19-22H,4-18,23-40H2,1-3H3;2H2,1H3,(H,3,4,5)/b21-19-,22-20-;
InChIKeyRUYPFPITFAOONF-JDVCJPALSA-N
XLogP11.91
TPSA107.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.25
LogP ≤ 511.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze (Z)-N-[2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enamide;ethyl sulfate with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[1-ethyl-2-[(E)-henicos-11-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331930
N-[2-[1-ethyl-2-[(E)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331601
N-[2-[1-ethyl-2-[(E)-icos-6-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331810
N-[2-[1-ethyl-2-[(E)-octadec-13-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331605
N-[2-[2-[(E)-dodec-7-enyl]-1-ethyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331107
N-[2-[1-ethyl-2-[(E)-tridec-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331170
N-[2-[2-[(E)-dodec-10-enyl]-1-ethyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331110
N-[2-[1-ethyl-2-[(E)-henicos-18-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331937
N-[2-[1-ethyl-2-[(E)-nonadec-16-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331711
2-[1-ethyl-2-[(E)-henicos-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330758
2-[1-ethyl-2-[(E)-tetradec-5-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330079
2-[1-ethyl-2-[(E)-henicos-12-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330761

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enamide;ethyl sulfate?
The IUPAC name of (Z)-N-[2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enamide;ethyl sulfate (CID 20838817) is (Z)-N-[2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enamide;ethyl sulfate.
What is the SMILES notation for (Z)-N-[2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enamide;ethyl sulfate?
The canonical SMILES for (Z)-N-[2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enamide;ethyl sulfate is CCCCCCCC/C=C\CCCCCCCC(=O)NCC[N+]1(CC)CCN=C1CCCCCCC/C=C\CCCCCCCC.CCOS(=O)(=O)[O-].
What is the InChIKey of (Z)-N-[2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enamide;ethyl sulfate?
The InChIKey is RUYPFPITFAOONF-JDVCJPALSA-N. The full InChI is InChI=1S/C42H79N3O.C2H6O4S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-43-37-39-45(41,6-3)40-38-44-42(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-2-6-7(3,4)5/h19-22H,4-18,23-40H2,1-3H3;2H2,1H3,(H,3,4,5)/b21-19-,22-20-;.
What are the key properties of (Z)-N-[2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enamide;ethyl sulfate?
(Z)-N-[2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enamide;ethyl sulfate has a molecular weight of 768.25 g/mol, XLogP of 11.91, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enamide;ethyl sulfate is sourced from PubChem (CID 20838817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).