N-[2-[(1R)-1-benzyl-2-(15-methylhexadecyl)-4,5-dihydroimidazol-1-ium-1-yl]ethyl]-16-methylheptadecanamide

C47H86N3O+ — CID 129452676

IUPACN-[2-[(1R)-1-benzyl-2-(15-methylhexadecyl)-4,5-dihydroimidazol-1-ium-1-yl]ethyl]-16-methylheptadecanamide
SMILESCC(C)CCCCCCCCCCCCCCC(=O)NCC[N@+]1(Cc2ccccc2)CCN=C1CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C47H85N3O/c1-43(2)32-26-21-17-13-9-5-7-11-15-19-23-30-36-46-48-38-40-50(46,42-45-34-28-25-29-35-45)41-39-49-47(51)37-31-24-20-16-12-8-6-10-14-18-22-27-33-44(3)4/h25,28-29,34-35,43-44H,5-24,26-27,30-33,36-42H2,1-4H3/p+1/t50-/m0/s1
InChIKeyAIWDKHJLXJJNLF-DPDRHGIRSA-O
MW709.23 g/mol
LogP13.77
Rot. Bonds35

About N-[2-[(1R)-1-benzyl-2-(15-methylhexadecyl)-4,5-dihydroimidazol-1-ium-1-yl]ethyl]-16-methylheptadecanamide

N-[2-[(1R)-1-benzyl-2-(15-methylhexadecyl)-4,5-dihydroimidazol-1-ium-1-yl]ethyl]-16-methylheptadecanamide (PubChem CID 129452676) has the molecular formula C47H86N3O+ and a molecular weight of 709.23 g/mol. Its IUPAC name is N-[2-[(1R)-1-benzyl-2-(15-methylhexadecyl)-4,5-dihydroimidazol-1-ium-1-yl]ethyl]-16-methylheptadecanamide.

Molecular Properties

Compound NameN-[2-[(1R)-1-benzyl-2-(15-methylhexadecyl)-4,5-dihydroimidazol-1-ium-1-yl]ethyl]-16-methylheptadecanamide
PubChem CID129452676
Molecular FormulaC47H86N3O+
Molecular Weight709.23 g/mol
Exact Mass708.68
IUPAC NameN-[2-[(1R)-1-benzyl-2-(15-methylhexadecyl)-4,5-dihydroimidazol-1-ium-1-yl]ethyl]-16-methylheptadecanamide
SMILESCC(C)CCCCCCCCCCCCCCC(=O)NCC[N@+]1(Cc2ccccc2)CCN=C1CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C47H85N3O/c1-43(2)32-26-21-17-13-9-5-7-11-15-19-23-30-36-46-48-38-40-50(46,42-45-34-28-25-29-35-45)41-39-49-47(51)37-31-24-20-16-12-8-6-10-14-18-22-27-33-44(3)4/h25,28-29,34-35,43-44H,5-24,26-27,30-33,36-42H2,1-4H3/p+1/t50-/m0/s1
InChIKeyAIWDKHJLXJJNLF-DPDRHGIRSA-O
XLogP13.77
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.23
LogP ≤ 513.77
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'}

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Related Compounds

N-[3-[(1S)-1-benzyl-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propyl]dodecanamide
CID 129452691
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CID 110297876
3-(7-methyloctanoylamino)propanoic acid
CID 115729984
N-[2-[1-ethyl-2-[(E)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331601
N-[2-(2-dodec-11-enyl-1-ethyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]acetamide
CID 101331111
N-ethyl-6-phenylhexanamide
CID 70953257
N-[3-[benzyl(methyl)amino]butyl]octadecanamide;hydrochloride
CID 175021170
N-(4-phenylbutyl)hexanamide
CID 4985988
N'-(3-methylbutyl)-N-(3-phenylpropyl)propanediamide
CID 108951176
N-(2-aminoethyl)-7-methyloctanamide
CID 145373236
N-butyl-7-methyloctanamide
CID 154028337
N-methyl-9-phenylnonanamide
CID 118028570

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R)-1-benzyl-2-(15-methylhexadecyl)-4,5-dihydroimidazol-1-ium-1-yl]ethyl]-16-methylheptadecanamide?
The IUPAC name of N-[2-[(1R)-1-benzyl-2-(15-methylhexadecyl)-4,5-dihydroimidazol-1-ium-1-yl]ethyl]-16-methylheptadecanamide (CID 129452676) is N-[2-[(1R)-1-benzyl-2-(15-methylhexadecyl)-4,5-dihydroimidazol-1-ium-1-yl]ethyl]-16-methylheptadecanamide.
What is the SMILES notation for N-[2-[(1R)-1-benzyl-2-(15-methylhexadecyl)-4,5-dihydroimidazol-1-ium-1-yl]ethyl]-16-methylheptadecanamide?
The canonical SMILES for N-[2-[(1R)-1-benzyl-2-(15-methylhexadecyl)-4,5-dihydroimidazol-1-ium-1-yl]ethyl]-16-methylheptadecanamide is CC(C)CCCCCCCCCCCCCCC(=O)NCC[N@+]1(Cc2ccccc2)CCN=C1CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of N-[2-[(1R)-1-benzyl-2-(15-methylhexadecyl)-4,5-dihydroimidazol-1-ium-1-yl]ethyl]-16-methylheptadecanamide?
The InChIKey is AIWDKHJLXJJNLF-DPDRHGIRSA-O. The full InChI is InChI=1S/C47H85N3O/c1-43(2)32-26-21-17-13-9-5-7-11-15-19-23-30-36-46-48-38-40-50(46,42-45-34-28-25-29-35-45)41-39-49-47(51)37-31-24-20-16-12-8-6-10-14-18-22-27-33-44(3)4/h25,28-29,34-35,43-44H,5-24,26-27,30-33,36-42H2,1-4H3/p+1/t50-/m0/s1.
What are the key properties of N-[2-[(1R)-1-benzyl-2-(15-methylhexadecyl)-4,5-dihydroimidazol-1-ium-1-yl]ethyl]-16-methylheptadecanamide?
N-[2-[(1R)-1-benzyl-2-(15-methylhexadecyl)-4,5-dihydroimidazol-1-ium-1-yl]ethyl]-16-methylheptadecanamide has a molecular weight of 709.23 g/mol, XLogP of 13.77, 35 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R)-1-benzyl-2-(15-methylhexadecyl)-4,5-dihydroimidazol-1-ium-1-yl]ethyl]-16-methylheptadecanamide is sourced from PubChem (CID 129452676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).