N-[3-[(1S)-1-benzyl-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propyl]dodecanamide

C36H64N3O+ — CID 129452691

IUPACN-[3-[(1S)-1-benzyl-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NCCC[N@+]1(Cc2ccccc2)CCN=C1CCCCCCCCCCC
InChIInChI=1S/C36H63N3O/c1-3-5-7-9-11-13-15-17-22-27-35-37-30-32-39(35,33-34-25-20-19-21-26-34)31-24-29-38-36(40)28-23-18-16-14-12-10-8-6-4-2/h19-21,25-26H,3-18,22-24,27-33H2,1-2H3/p+1/t39-/m1/s1
InChIKeyWXPDKJJFWUBMID-LDLOPFEMSA-O
MW554.93 g/mol
LogP9.76
Rot. Bonds26

About N-[3-[(1S)-1-benzyl-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propyl]dodecanamide

N-[3-[(1S)-1-benzyl-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propyl]dodecanamide (PubChem CID 129452691) has the molecular formula C36H64N3O+ and a molecular weight of 554.93 g/mol. Its IUPAC name is N-[3-[(1S)-1-benzyl-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propyl]dodecanamide.

Molecular Properties

Compound NameN-[3-[(1S)-1-benzyl-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propyl]dodecanamide
PubChem CID129452691
Molecular FormulaC36H64N3O+
Molecular Weight554.93 g/mol
Exact Mass554.50
IUPAC NameN-[3-[(1S)-1-benzyl-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NCCC[N@+]1(Cc2ccccc2)CCN=C1CCCCCCCCCCC
InChIInChI=1S/C36H63N3O/c1-3-5-7-9-11-13-15-17-22-27-35-37-30-32-39(35,33-34-25-20-19-21-26-34)31-24-29-38-36(40)28-23-18-16-14-12-10-8-6-4-2/h19-21,25-26H,3-18,22-24,27-33H2,1-2H3/p+1/t39-/m1/s1
InChIKeyWXPDKJJFWUBMID-LDLOPFEMSA-O
XLogP9.76
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.93
LogP ≤ 59.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[3-[(1S)-1-benzyl-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propyl]dodecanamide 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

N-[2-[(1R)-1-benzyl-2-(15-methylhexadecyl)-4,5-dihydroimidazol-1-ium-1-yl]ethyl]-16-methylheptadecanamide
CID 129452676
N-(4-phenylbutyl)hexanamide
CID 4985988
(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
N-[3-[benzyl(methyl)amino]propyl]octanamide
CID 173154177
N-[2-[1-ethyl-2-[(E)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331601
N-[2-[1-ethyl-2-[(E)-henicos-11-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331930
N-butyl-8-(4-phenylphenyl)octanamide
CID 152778485
N-benzylundecanamide
CID 5078198
benzyl-dimethyl-[3-(nonadecanoylamino)propyl]azanium
CID 101212819
(9Z,12Z)-N-(2-phenylethyl)octadeca-9,12-dienamide
CID 162516977
N-(3-anilinopropyl)nonanamide
CID 56586452
N-[2-[2-[(E)-dodec-7-enyl]-1-ethyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331107

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-benzyl-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propyl]dodecanamide?
The IUPAC name of N-[3-[(1S)-1-benzyl-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propyl]dodecanamide (CID 129452691) is N-[3-[(1S)-1-benzyl-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propyl]dodecanamide.
What is the SMILES notation for N-[3-[(1S)-1-benzyl-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propyl]dodecanamide?
The canonical SMILES for N-[3-[(1S)-1-benzyl-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propyl]dodecanamide is CCCCCCCCCCCC(=O)NCCC[N@+]1(Cc2ccccc2)CCN=C1CCCCCCCCCCC.
What is the InChIKey of N-[3-[(1S)-1-benzyl-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propyl]dodecanamide?
The InChIKey is WXPDKJJFWUBMID-LDLOPFEMSA-O. The full InChI is InChI=1S/C36H63N3O/c1-3-5-7-9-11-13-15-17-22-27-35-37-30-32-39(35,33-34-25-20-19-21-26-34)31-24-29-38-36(40)28-23-18-16-14-12-10-8-6-4-2/h19-21,25-26H,3-18,22-24,27-33H2,1-2H3/p+1/t39-/m1/s1.
What are the key properties of N-[3-[(1S)-1-benzyl-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propyl]dodecanamide?
N-[3-[(1S)-1-benzyl-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propyl]dodecanamide has a molecular weight of 554.93 g/mol, XLogP of 9.76, 26 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S)-1-benzyl-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propyl]dodecanamide is sourced from PubChem (CID 129452691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).