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

C45H87N4O4S+ — CID 170853994

IUPAC2-heptadec-8-enyl-1-[2-(2-heptadec-8-enyl-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate
SMILESCCCCCCCCC=CCCCCCCCC1=[N+](C)CCN1CCN1CC[N+](C)=C1CCCCCCCC=CCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C44H84N4.CH4O4S/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;1-5-6(2,3)4/h19-22H,5-18,23-42H2,1-4H3;1H3,(H,2,3,4)/q+2;/p-1
InChIKeyDBENZBGQHMJPLR-UHFFFAOYSA-M
MW780.28 g/mol
LogP10.87
Rot. Bonds34

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

2-heptadec-8-enyl-1-[2-(2-heptadec-8-enyl-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate (PubChem CID 170853994) has the molecular formula C45H87N4O4S+ and a molecular weight of 780.28 g/mol. Its IUPAC name is 2-heptadec-8-enyl-1-[2-(2-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-heptadec-8-enyl-1-[2-(2-heptadec-8-enyl-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate
PubChem CID170853994
Molecular FormulaC45H87N4O4S+
Molecular Weight780.28 g/mol
Exact Mass779.64
IUPAC Name2-heptadec-8-enyl-1-[2-(2-heptadec-8-enyl-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate
SMILESCCCCCCCCC=CCCCCCCCC1=[N+](C)CCN1CCN1CC[N+](C)=C1CCCCCCCC=CCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C44H84N4.CH4O4S/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;1-5-6(2,3)4/h19-22H,5-18,23-42H2,1-4H3;1H3,(H,2,3,4)/q+2;/p-1
InChIKeyDBENZBGQHMJPLR-UHFFFAOYSA-M
XLogP10.87
TPSA78.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.28
LogP ≤ 510.87
H-Bond Donors ≤ 50
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_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-heptadec-8-enyl-1-[2-(2-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-heptadec-8-enyl-1-[2-(2-heptadec-8-enyl-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate (CID 170853994) is 2-heptadec-8-enyl-1-[2-(2-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-heptadec-8-enyl-1-[2-(2-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-heptadec-8-enyl-1-[2-(2-heptadec-8-enyl-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate is CCCCCCCCC=CCCCCCCCC1=[N+](C)CCN1CCN1CC[N+](C)=C1CCCCCCCC=CCCCCCCCC.COS(=O)(=O)[O-].
What is the InChIKey of 2-heptadec-8-enyl-1-[2-(2-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 DBENZBGQHMJPLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H84N4.CH4O4S/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;1-5-6(2,3)4/h19-22H,5-18,23-42H2,1-4H3;1H3,(H,2,3,4)/q+2;/p-1.
What are the key properties of 2-heptadec-8-enyl-1-[2-(2-heptadec-8-enyl-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate?
2-heptadec-8-enyl-1-[2-(2-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 780.28 g/mol, XLogP of 10.87, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadec-8-enyl-1-[2-(2-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 170853994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).