2-amino-1-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)icosan-3-one;methyl sulfate

C42H85N3O5S — CID 87499739

IUPAC2-amino-1-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)icosan-3-one;methyl sulfate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(N)C[N+]1(C)CCN=C1CCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C41H82N3O.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(45)39(42)38-44(3)37-36-43-41(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h39H,4-38,42H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyUXDYDTBABCGNGG-UHFFFAOYSA-M
MW744.22 g/mol
LogP11.36
Rot. Bonds36

About 2-amino-1-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)icosan-3-one;methyl sulfate

2-amino-1-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)icosan-3-one;methyl sulfate (PubChem CID 87499739) has the molecular formula C42H85N3O5S and a molecular weight of 744.22 g/mol. Its IUPAC name is 2-amino-1-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)icosan-3-one;methyl sulfate.

Molecular Properties

Compound Name2-amino-1-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)icosan-3-one;methyl sulfate
PubChem CID87499739
Molecular FormulaC42H85N3O5S
Molecular Weight744.22 g/mol
Exact Mass743.62
IUPAC Name2-amino-1-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)icosan-3-one;methyl sulfate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(N)C[N+]1(C)CCN=C1CCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C41H82N3O.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(45)39(42)38-44(3)37-36-43-41(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h39H,4-38,42H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyUXDYDTBABCGNGG-UHFFFAOYSA-M
XLogP11.36
TPSA121.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.22
LogP ≤ 511.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-amino-1-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)icosan-3-one;methyl sulfate with MolForge

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Related Compounds

N-[2-(2-dodecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]tetradecanimidate;methyl hydrogen sulfate
CID 138397308
N-[1-(2-henicosyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]docosanamide
CID 129206547
2-(2-dodecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 20717134
2-(1-methyl-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 19866351
2-(2-hexadecyl-1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate
CID 172744862
N-[2-(1-methyl-2-pentadecyl-4,5-dihydroimidazole-1,3-diium-1-yl)ethyl]hexadecanamide;methyl sulfate
CID 56843888
2-[2-hexadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate
CID 58782961
[1-(2-aminoethyl)-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl] (Z)-octadec-9-enoate
CID 88752819
1-(2-hydroxyethyl)-2-octyl-4,5-dihydroimidazol-1-ium-1-carboxylate
CID 140922666
N-[2-(2-heptadec-1-enyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadec-2-enamide;methyl sulfate
CID 57356273
2-amino-1-hydroxyoctadecan-3-one
CID 631
(2S)-1,2-diaminotetradecan-3-one
CID 94859791

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)icosan-3-one;methyl sulfate?
The IUPAC name of 2-amino-1-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)icosan-3-one;methyl sulfate (CID 87499739) is 2-amino-1-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)icosan-3-one;methyl sulfate.
What is the SMILES notation for 2-amino-1-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)icosan-3-one;methyl sulfate?
The canonical SMILES for 2-amino-1-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)icosan-3-one;methyl sulfate is CCCCCCCCCCCCCCCCCC(=O)C(N)C[N+]1(C)CCN=C1CCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-].
What is the InChIKey of 2-amino-1-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)icosan-3-one;methyl sulfate?
The InChIKey is UXDYDTBABCGNGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H82N3O.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(45)39(42)38-44(3)37-36-43-41(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h39H,4-38,42H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 2-amino-1-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)icosan-3-one;methyl sulfate?
2-amino-1-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)icosan-3-one;methyl sulfate has a molecular weight of 744.22 g/mol, XLogP of 11.36, 36 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)icosan-3-one;methyl sulfate is sourced from PubChem (CID 87499739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).