2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate

C46H90N4O8S2 — CID 91668091

IUPAC2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate
SMILESCCCCCCCC/C=C/CCCCCCCC1=[N+](C)CCN1CCN1CC[N+](C)=C1CCCCCCC/C=C/CCCCCCCC.COS(=O)(=O)[O-].COS(=O)(=O)[O-]
InChIInChI=1S/C44H84N4.2CH4O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-45(3)37-39-47(43)41-42-48-40-38-46(4)44(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;2*1-5-6(2,3)4/h19-22H,5-18,23-42H2,1-4H3;2*1H3,(H,2,3,4)/q+2;;/p-2/b21-19+,22-20+;;
InChIKeyDYCICMASTGMAMN-JXYRNBIZSA-L
MW891.38 g/mol
LogP9.96
Rot. Bonds35

About 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate

2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate (PubChem CID 91668091) has the molecular formula C46H90N4O8S2 and a molecular weight of 891.38 g/mol. Its IUPAC name is 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate.

Molecular Properties

Compound Name2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate
PubChem CID91668091
Molecular FormulaC46H90N4O8S2
Molecular Weight891.38 g/mol
Exact Mass890.62
IUPAC Name2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate
SMILESCCCCCCCC/C=C/CCCCCCCC1=[N+](C)CCN1CCN1CC[N+](C)=C1CCCCCCC/C=C/CCCCCCCC.COS(=O)(=O)[O-].COS(=O)(=O)[O-]
InChIInChI=1S/C44H84N4.2CH4O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-45(3)37-39-47(43)41-42-48-40-38-46(4)44(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;2*1-5-6(2,3)4/h19-22H,5-18,23-42H2,1-4H3;2*1H3,(H,2,3,4)/q+2;;/p-2/b21-19+,22-20+;;
InChIKeyDYCICMASTGMAMN-JXYRNBIZSA-L
XLogP9.96
TPSA145.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds35
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.38
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate?
The IUPAC name of 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate (CID 91668091) is 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate.
What is the SMILES notation for 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate?
The canonical SMILES for 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate is CCCCCCCC/C=C/CCCCCCCC1=[N+](C)CCN1CCN1CC[N+](C)=C1CCCCCCC/C=C/CCCCCCCC.COS(=O)(=O)[O-].COS(=O)(=O)[O-].
What is the InChIKey of 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate?
The InChIKey is DYCICMASTGMAMN-JXYRNBIZSA-L. The full InChI is InChI=1S/C44H84N4.2CH4O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-45(3)37-39-47(43)41-42-48-40-38-46(4)44(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;2*1-5-6(2,3)4/h19-22H,5-18,23-42H2,1-4H3;2*1H3,(H,2,3,4)/q+2;;/p-2/b21-19+,22-20+;;.
What are the key properties of 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate?
2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate has a molecular weight of 891.38 g/mol, XLogP of 9.96, 35 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate is sourced from PubChem (CID 91668091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).