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

C42H81N3O5S — CID 57356273

IUPACN-[2-(2-heptadec-1-enyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadec-2-enamide;methyl sulfate
SMILESCCCCCCCCCCCCCCCC=CC(=O)NCC[N+]1(C)CCN=C1C=CCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C41H77N3O.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-42-36-38-44(40,3)39-37-43-41(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h32-35H,4-31,36-39H2,1-3H3;1H3,(H,2,3,4)
InChIKeyRPHLVKFCAMQVOK-UHFFFAOYSA-N
MW740.19 g/mol
LogP11.13
Rot. Bonds34

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

N-[2-(2-heptadec-1-enyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadec-2-enamide;methyl sulfate (PubChem CID 57356273) has the molecular formula C42H81N3O5S and a molecular weight of 740.19 g/mol. Its IUPAC name is N-[2-(2-heptadec-1-enyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadec-2-enamide;methyl sulfate.

Molecular Properties

Compound NameN-[2-(2-heptadec-1-enyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadec-2-enamide;methyl sulfate
PubChem CID57356273
Molecular FormulaC42H81N3O5S
Molecular Weight740.19 g/mol
Exact Mass739.59
IUPAC NameN-[2-(2-heptadec-1-enyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadec-2-enamide;methyl sulfate
SMILESCCCCCCCCCCCCCCCC=CC(=O)NCC[N+]1(C)CCN=C1C=CCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C41H77N3O.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-42-36-38-44(40,3)39-37-43-41(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h32-35H,4-31,36-39H2,1-3H3;1H3,(H,2,3,4)
InChIKeyRPHLVKFCAMQVOK-UHFFFAOYSA-N
XLogP11.13
TPSA107.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.19
LogP ≤ 511.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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'}

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Related Compounds

N-[2-[1-ethyl-2-[(E)-octadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331593
N-[2-[1-ethyl-2-[(E)-hept-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101330856
N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide
CID 87333364
(E)-N-butyldec-2-enamide
CID 160628271
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CID 161461467
(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
4-[[(E)-dodec-2-enoyl]amino]butane-1-sulfonic acid
CID 101284524
N-[2-(1-methyl-2-pentadecyl-4,5-dihydroimidazole-1,3-diium-1-yl)ethyl]hexadecanamide;methyl sulfate
CID 56843888
(E)-N-[3-[methyl-[3-[[(E)-oct-2-enoyl]amino]propyl]amino]propyl]oct-2-enamide
CID 102116540
N-(2-sulfanylethyl)dec-2-enamide
CID 88633886
2-[1-ethyl-2-[(E)-pentadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330154
2-[1-ethyl-2-[(E)-henicos-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330750

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-heptadec-1-enyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadec-2-enamide;methyl sulfate?
The IUPAC name of N-[2-(2-heptadec-1-enyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadec-2-enamide;methyl sulfate (CID 57356273) is N-[2-(2-heptadec-1-enyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadec-2-enamide;methyl sulfate.
What is the SMILES notation for N-[2-(2-heptadec-1-enyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadec-2-enamide;methyl sulfate?
The canonical SMILES for N-[2-(2-heptadec-1-enyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadec-2-enamide;methyl sulfate is CCCCCCCCCCCCCCCC=CC(=O)NCC[N+]1(C)CCN=C1C=CCCCCCCCCCCCCCCC.COS(=O)(=O)[O-].
What is the InChIKey of N-[2-(2-heptadec-1-enyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadec-2-enamide;methyl sulfate?
The InChIKey is RPHLVKFCAMQVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H77N3O.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-42-36-38-44(40,3)39-37-43-41(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h32-35H,4-31,36-39H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of N-[2-(2-heptadec-1-enyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadec-2-enamide;methyl sulfate?
N-[2-(2-heptadec-1-enyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadec-2-enamide;methyl sulfate has a molecular weight of 740.19 g/mol, XLogP of 11.13, 34 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-heptadec-1-enyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadec-2-enamide;methyl sulfate is sourced from PubChem (CID 57356273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).