N-[4-(2,3-dimethyl-1,2-dihydroimidazol-1-ium-1-yl)phenyl]-2-(4-tetradecoxyphenyl)acetamide iodide

C33H50IN3O2 — CID 67787067

IUPACN-[4-(2,3-dimethyl-1,2-dihydroimidazol-1-ium-1-yl)phenyl]-2-(4-tetradecoxyphenyl)acetamide iodide
SMILESCCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2ccc([NH+]3C=CN(C)C3C)cc2)cc1.[I-]
InChIInChI=1S/C33H49N3O2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-26-38-32-22-16-29(17-23-32)27-33(37)34-30-18-20-31(21-19-30)36-25-24-35(3)28(36)2;/h16-25,28H,4-15,26-27H2,1-3H3,(H,34,37);1H
InChIKeyDNQWXHAQOMOUOB-UHFFFAOYSA-N
MW647.69 g/mol
LogP4.23
Rot. Bonds18

About N-[4-(2,3-dimethyl-1,2-dihydroimidazol-1-ium-1-yl)phenyl]-2-(4-tetradecoxyphenyl)acetamide iodide

N-[4-(2,3-dimethyl-1,2-dihydroimidazol-1-ium-1-yl)phenyl]-2-(4-tetradecoxyphenyl)acetamide iodide (PubChem CID 67787067) has the molecular formula C33H50IN3O2 and a molecular weight of 647.69 g/mol. Its IUPAC name is N-[4-(2,3-dimethyl-1,2-dihydroimidazol-1-ium-1-yl)phenyl]-2-(4-tetradecoxyphenyl)acetamide iodide.

Molecular Properties

Compound NameN-[4-(2,3-dimethyl-1,2-dihydroimidazol-1-ium-1-yl)phenyl]-2-(4-tetradecoxyphenyl)acetamide iodide
PubChem CID67787067
Molecular FormulaC33H50IN3O2
Molecular Weight647.69 g/mol
Exact Mass647.29
IUPAC NameN-[4-(2,3-dimethyl-1,2-dihydroimidazol-1-ium-1-yl)phenyl]-2-(4-tetradecoxyphenyl)acetamide iodide
SMILESCCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2ccc([NH+]3C=CN(C)C3C)cc2)cc1.[I-]
InChIInChI=1S/C33H49N3O2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-26-38-32-22-16-29(17-23-32)27-33(37)34-30-18-20-31(21-19-30)36-25-24-35(3)28(36)2;/h16-25,28H,4-15,26-27H2,1-3H3,(H,34,37);1H
InChIKeyDNQWXHAQOMOUOB-UHFFFAOYSA-N
XLogP4.23
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.69
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hexoxyphenyl)-2-(4-methoxyphenyl)acetamide
CID 4939326
2-(4-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 173343056
N-(4-hexoxyphenyl)-2-(2-methylphenyl)acetamide
CID 26163356
N-(4-decoxyphenyl)butanamide
CID 143303175
2-[4-[3-(4-octadecoxyphenyl)propanoylamino]phenyl]acetic acid
CID 139918168
2-(ethylamino)-N-(4-hexoxyphenyl)acetamide
CID 54821037
2-(4-tetradecoxyphenyl)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 173343195
N-(4-hydroxyphenyl)-N'-(4-octadecoxyphenyl)propanediamide
CID 18983779
N-(4-heptoxyphenyl)-2-(prop-2-enylamino)acetamide
CID 54818376
6-[dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azaniumyl]hexyl-dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azanium
CID 175685561
methyl 2-hydroxy-5-[[2-(4-octadecoxyphenyl)acetyl]amino]benzoate
CID 139925524
2-(furan-2-ylmethylamino)-N-(4-heptoxyphenyl)acetamide
CID 54818809

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dimethyl-1,2-dihydroimidazol-1-ium-1-yl)phenyl]-2-(4-tetradecoxyphenyl)acetamide iodide?
The IUPAC name of N-[4-(2,3-dimethyl-1,2-dihydroimidazol-1-ium-1-yl)phenyl]-2-(4-tetradecoxyphenyl)acetamide iodide (CID 67787067) is N-[4-(2,3-dimethyl-1,2-dihydroimidazol-1-ium-1-yl)phenyl]-2-(4-tetradecoxyphenyl)acetamide iodide.
What is the SMILES notation for N-[4-(2,3-dimethyl-1,2-dihydroimidazol-1-ium-1-yl)phenyl]-2-(4-tetradecoxyphenyl)acetamide iodide?
The canonical SMILES for N-[4-(2,3-dimethyl-1,2-dihydroimidazol-1-ium-1-yl)phenyl]-2-(4-tetradecoxyphenyl)acetamide iodide is CCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2ccc([NH+]3C=CN(C)C3C)cc2)cc1.[I-].
What is the InChIKey of N-[4-(2,3-dimethyl-1,2-dihydroimidazol-1-ium-1-yl)phenyl]-2-(4-tetradecoxyphenyl)acetamide iodide?
The InChIKey is DNQWXHAQOMOUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-26-38-32-22-16-29(17-23-32)27-33(37)34-30-18-20-31(21-19-30)36-25-24-35(3)28(36)2;/h16-25,28H,4-15,26-27H2,1-3H3,(H,34,37);1H.
What are the key properties of N-[4-(2,3-dimethyl-1,2-dihydroimidazol-1-ium-1-yl)phenyl]-2-(4-tetradecoxyphenyl)acetamide iodide?
N-[4-(2,3-dimethyl-1,2-dihydroimidazol-1-ium-1-yl)phenyl]-2-(4-tetradecoxyphenyl)acetamide iodide has a molecular weight of 647.69 g/mol, XLogP of 4.23, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dimethyl-1,2-dihydroimidazol-1-ium-1-yl)phenyl]-2-(4-tetradecoxyphenyl)acetamide iodide is sourced from PubChem (CID 67787067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).