N-[2-(2-dodecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]tetradecanimidate;methyl hydrogen sulfate

C33H67N3O5S — CID 138397308

IUPACN-[2-(2-dodecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]tetradecanimidate;methyl hydrogen sulfate
SMILESCCCCCCCCCCCCC/C([O-])=N/CC[N+]1(C)CCN=C1CCCCCCCCCCCC.COS(=O)(=O)O
InChIInChI=1S/C32H63N3O.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-32(36)34-28-30-35(3)29-27-33-31(35)25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h4-30H2,1-3H3;1H3,(H,2,3,4)
InChIKeyNQLHZTLABCOJCN-UHFFFAOYSA-N
MW617.98 g/mol
LogP8.05
Rot. Bonds27

About N-[2-(2-dodecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]tetradecanimidate;methyl hydrogen sulfate

N-[2-(2-dodecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]tetradecanimidate;methyl hydrogen sulfate (PubChem CID 138397308) has the molecular formula C33H67N3O5S and a molecular weight of 617.98 g/mol. Its IUPAC name is N-[2-(2-dodecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]tetradecanimidate;methyl hydrogen sulfate.

Molecular Properties

Compound NameN-[2-(2-dodecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]tetradecanimidate;methyl hydrogen sulfate
PubChem CID138397308
Molecular FormulaC33H67N3O5S
Molecular Weight617.98 g/mol
Exact Mass617.48
IUPAC NameN-[2-(2-dodecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]tetradecanimidate;methyl hydrogen sulfate
SMILESCCCCCCCCCCCCC/C([O-])=N/CC[N+]1(C)CCN=C1CCCCCCCCCCCC.COS(=O)(=O)O
InChIInChI=1S/C32H63N3O.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-32(36)34-28-30-35(3)29-27-33-31(35)25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h4-30H2,1-3H3;1H3,(H,2,3,4)
InChIKeyNQLHZTLABCOJCN-UHFFFAOYSA-N
XLogP8.05
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.98
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N-[2-(2-dodecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]tetradecanimidate;methyl hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)icosan-3-one;methyl sulfate
CID 87499739
2-(1-methyl-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 19866351
2-(2-dodecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 20717134
sodium N-(2-sulfoethyl)pentadecanimidate
CID 101283121
potassium N-(2-sulfoethyl)tetracosanimidate
CID 101283150
sodium N-(2-sulfoethyl)hexadecanimidate
CID 101283125
potassium N-(2-sulfoethyl)nonadecanimidate
CID 101283135
sodium N-(2-sulfoethyl)heptadecanimidate
CID 101283128
potassium N-(3-sulfopropyl)hexadecanimidate
CID 101283698
potassium N-(3-sulfopropyl)icosanimidate
CID 101283713
(Z)-N-[2-(3-hydroxypropylamino)ethyl]octadec-9-enimidate;methyl hydrogen sulfate
CID 170840728
2-(2-hexadecyl-1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate
CID 172744862

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-dodecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]tetradecanimidate;methyl hydrogen sulfate?
The IUPAC name of N-[2-(2-dodecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]tetradecanimidate;methyl hydrogen sulfate (CID 138397308) is N-[2-(2-dodecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]tetradecanimidate;methyl hydrogen sulfate.
What is the SMILES notation for N-[2-(2-dodecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]tetradecanimidate;methyl hydrogen sulfate?
The canonical SMILES for N-[2-(2-dodecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]tetradecanimidate;methyl hydrogen sulfate is CCCCCCCCCCCCC/C([O-])=N/CC[N+]1(C)CCN=C1CCCCCCCCCCCC.COS(=O)(=O)O.
What is the InChIKey of N-[2-(2-dodecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]tetradecanimidate;methyl hydrogen sulfate?
The InChIKey is NQLHZTLABCOJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H63N3O.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-32(36)34-28-30-35(3)29-27-33-31(35)25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h4-30H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of N-[2-(2-dodecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]tetradecanimidate;methyl hydrogen sulfate?
N-[2-(2-dodecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]tetradecanimidate;methyl hydrogen sulfate has a molecular weight of 617.98 g/mol, XLogP of 8.05, 27 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-dodecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]tetradecanimidate;methyl hydrogen sulfate is sourced from PubChem (CID 138397308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).