dimethyl-[[4-[[3-(4-methylphenyl)benzoyl]amino]phenyl]methyl]-(oxan-4-yl)azanium iodide

C28H33IN2O2 — CID 118914134

IUPACdimethyl-[[4-[[3-(4-methylphenyl)benzoyl]amino]phenyl]methyl]-(oxan-4-yl)azanium iodide
SMILESCc1ccc(-c2cccc(C(=O)Nc3ccc(C[N+](C)(C)C4CCOCC4)cc3)c2)cc1.[I-]
InChIInChI=1S/C28H32N2O2.HI/c1-21-7-11-23(12-8-21)24-5-4-6-25(19-24)28(31)29-26-13-9-22(10-14-26)20-30(2,3)27-15-17-32-18-16-27;/h4-14,19,27H,15-18,20H2,1-3H3;1H
InChIKeyQXIJHMXGYOGOTH-UHFFFAOYSA-N
MW556.49 g/mol
LogP2.67
Rot. Bonds6

About dimethyl-[[4-[[3-(4-methylphenyl)benzoyl]amino]phenyl]methyl]-(oxan-4-yl)azanium iodide

dimethyl-[[4-[[3-(4-methylphenyl)benzoyl]amino]phenyl]methyl]-(oxan-4-yl)azanium iodide (PubChem CID 118914134) has the molecular formula C28H33IN2O2 and a molecular weight of 556.49 g/mol. Its IUPAC name is dimethyl-[[4-[[3-(4-methylphenyl)benzoyl]amino]phenyl]methyl]-(oxan-4-yl)azanium iodide.

Molecular Properties

Compound Namedimethyl-[[4-[[3-(4-methylphenyl)benzoyl]amino]phenyl]methyl]-(oxan-4-yl)azanium iodide
PubChem CID118914134
Molecular FormulaC28H33IN2O2
Molecular Weight556.49 g/mol
Exact Mass556.16
IUPAC Namedimethyl-[[4-[[3-(4-methylphenyl)benzoyl]amino]phenyl]methyl]-(oxan-4-yl)azanium iodide
SMILESCc1ccc(-c2cccc(C(=O)Nc3ccc(C[N+](C)(C)C4CCOCC4)cc3)c2)cc1.[I-]
InChIInChI=1S/C28H32N2O2.HI/c1-21-7-11-23(12-8-21)24-5-4-6-25(19-24)28(31)29-26-13-9-22(10-14-26)20-30(2,3)27-15-17-32-18-16-27;/h4-14,19,27H,15-18,20H2,1-3H3;1H
InChIKeyQXIJHMXGYOGOTH-UHFFFAOYSA-N
XLogP2.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-[[4-[[2-(4-methylphenyl)-1-benzofuran-5-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium
CID 18472495
[4-[(3-chloro-4-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium iodide
CID 118914131
dimethyl-[[4-[(1-methyl-3-oxo-2,1-benzothiazole-5-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium
CID 71586710
[4-[[7-(4-ethylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 18472354
[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[(3-methoxybenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 162055648
N-[4-[[hexan-3-yl(methyl)amino]methyl]phenyl]-3-(4-methylphenyl)benzamide
CID 143173851
cyclohexyl-dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]azanium
CID 25270878
3-hydroxy-N-(4-methylphenyl)benzamide
CID 10900357
[4-[(6-bromo-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 159502297
N-(4-acetamidophenyl)-3-phenylbenzamide
CID 117092873
3-[[3-(4-methylphenyl)phenyl]carbamoyl]benzoic acid
CID 143217956
[4-[(6-chloro-8-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium
CID 11553940

Frequently Asked Questions

What is the IUPAC name of dimethyl-[[4-[[3-(4-methylphenyl)benzoyl]amino]phenyl]methyl]-(oxan-4-yl)azanium iodide?
The IUPAC name of dimethyl-[[4-[[3-(4-methylphenyl)benzoyl]amino]phenyl]methyl]-(oxan-4-yl)azanium iodide (CID 118914134) is dimethyl-[[4-[[3-(4-methylphenyl)benzoyl]amino]phenyl]methyl]-(oxan-4-yl)azanium iodide.
What is the SMILES notation for dimethyl-[[4-[[3-(4-methylphenyl)benzoyl]amino]phenyl]methyl]-(oxan-4-yl)azanium iodide?
The canonical SMILES for dimethyl-[[4-[[3-(4-methylphenyl)benzoyl]amino]phenyl]methyl]-(oxan-4-yl)azanium iodide is Cc1ccc(-c2cccc(C(=O)Nc3ccc(C[N+](C)(C)C4CCOCC4)cc3)c2)cc1.[I-].
What is the InChIKey of dimethyl-[[4-[[3-(4-methylphenyl)benzoyl]amino]phenyl]methyl]-(oxan-4-yl)azanium iodide?
The InChIKey is QXIJHMXGYOGOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2.HI/c1-21-7-11-23(12-8-21)24-5-4-6-25(19-24)28(31)29-26-13-9-22(10-14-26)20-30(2,3)27-15-17-32-18-16-27;/h4-14,19,27H,15-18,20H2,1-3H3;1H.
What are the key properties of dimethyl-[[4-[[3-(4-methylphenyl)benzoyl]amino]phenyl]methyl]-(oxan-4-yl)azanium iodide?
dimethyl-[[4-[[3-(4-methylphenyl)benzoyl]amino]phenyl]methyl]-(oxan-4-yl)azanium iodide has a molecular weight of 556.49 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[[4-[[3-(4-methylphenyl)benzoyl]amino]phenyl]methyl]-(oxan-4-yl)azanium iodide is sourced from PubChem (CID 118914134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).