N-[1-(3-methyl-2-octadecyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide;methyl sulfate

C43H87N3O5S — CID 88513295

IUPACN-[1-(3-methyl-2-octadecyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide;methyl sulfate
SMILESCCCCCCCCCCCCCCCCCCC1=[N+](C)CCN1C(C)NC(=O)CCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C42H83N3O.CH4O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42-44(4)38-39-45(42)40(3)43-41(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h40H,5-39H2,1-4H3;1H3,(H,2,3,4)
InChIKeyNPLHGPZDKZFICC-UHFFFAOYSA-N
MW758.25 g/mol
LogP11.81
Rot. Bonds36

About N-[1-(3-methyl-2-octadecyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide;methyl sulfate

N-[1-(3-methyl-2-octadecyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide;methyl sulfate (PubChem CID 88513295) has the molecular formula C43H87N3O5S and a molecular weight of 758.25 g/mol. Its IUPAC name is N-[1-(3-methyl-2-octadecyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide;methyl sulfate.

Molecular Properties

Compound NameN-[1-(3-methyl-2-octadecyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide;methyl sulfate
PubChem CID88513295
Molecular FormulaC43H87N3O5S
Molecular Weight758.25 g/mol
Exact Mass757.64
IUPAC NameN-[1-(3-methyl-2-octadecyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide;methyl sulfate
SMILESCCCCCCCCCCCCCCCCCCC1=[N+](C)CCN1C(C)NC(=O)CCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C42H83N3O.CH4O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42-44(4)38-39-45(42)40(3)43-41(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h40H,5-39H2,1-4H3;1H3,(H,2,3,4)
InChIKeyNPLHGPZDKZFICC-UHFFFAOYSA-N
XLogP11.81
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.25
LogP ≤ 511.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

N-[1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethyl]octadecanamide
CID 67907386
1-(dodecanoylamino)propyl-trimethylazanium;methyl sulfate
CID 22989050
azane;methyl hydrogen sulfate;(Z)-N-[1-[4-methyl-2-[(Z)-octadec-9-enoyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide
CID 175178227
N-[1-(2-heptadecyl-3-methylimidazol-3-ium-1-yl)ethyl]octadecanamide
CID 88517876
N-butan-2-ylhexacosanamide
CID 163047877
N-octadecan-2-ylhexadecanamide
CID 87600664
N-butan-2-ylnonanamide
CID 4188803
N-heptan-2-yldodecanamide
CID 3484810
N-[2-(1-methyl-2-pentadecyl-4,5-dihydroimidazole-1,3-diium-1-yl)ethyl]hexadecanamide;methyl sulfate
CID 56843888
N-(1-hydroxyethyl)dodecanamide;sulfuric acid
CID 23284079
methyl (2S)-2-(7-oxododecanoylamino)propanoate
CID 54049046
sodium 1-(octadecanoylamino)ethanesulfonic acid
CID 20529853

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methyl-2-octadecyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide;methyl sulfate?
The IUPAC name of N-[1-(3-methyl-2-octadecyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide;methyl sulfate (CID 88513295) is N-[1-(3-methyl-2-octadecyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide;methyl sulfate.
What is the SMILES notation for N-[1-(3-methyl-2-octadecyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide;methyl sulfate?
The canonical SMILES for N-[1-(3-methyl-2-octadecyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide;methyl sulfate is CCCCCCCCCCCCCCCCCCC1=[N+](C)CCN1C(C)NC(=O)CCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-].
What is the InChIKey of N-[1-(3-methyl-2-octadecyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide;methyl sulfate?
The InChIKey is NPLHGPZDKZFICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83N3O.CH4O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42-44(4)38-39-45(42)40(3)43-41(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h40H,5-39H2,1-4H3;1H3,(H,2,3,4).
What are the key properties of N-[1-(3-methyl-2-octadecyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide;methyl sulfate?
N-[1-(3-methyl-2-octadecyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide;methyl sulfate has a molecular weight of 758.25 g/mol, XLogP of 11.81, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methyl-2-octadecyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide;methyl sulfate is sourced from PubChem (CID 88513295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).