trimethyl-[[4-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl]methyl]azanium iodide

C22H31IN2O — CID 10115860

IUPACtrimethyl-[[4-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl]methyl]azanium iodide
SMILESCC(C)Cc1ccc(CC(=O)Nc2ccc(C[N+](C)(C)C)cc2)cc1.[I-]
InChIInChI=1S/C22H30N2O.HI/c1-17(2)14-18-6-8-19(9-7-18)15-22(25)23-21-12-10-20(11-13-21)16-24(3,4)5;/h6-13,17H,14-16H2,1-5H3;1H
InChIKeyWXPQAQVPRNXXMY-UHFFFAOYSA-N
MW466.41 g/mol
LogP1.28
Rot. Bonds7

About trimethyl-[[4-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl]methyl]azanium iodide

trimethyl-[[4-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl]methyl]azanium iodide (PubChem CID 10115860) has the molecular formula C22H31IN2O and a molecular weight of 466.41 g/mol. Its IUPAC name is trimethyl-[[4-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl]methyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[[4-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl]methyl]azanium iodide
PubChem CID10115860
Molecular FormulaC22H31IN2O
Molecular Weight466.41 g/mol
Exact Mass466.15
IUPAC Nametrimethyl-[[4-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl]methyl]azanium iodide
SMILESCC(C)Cc1ccc(CC(=O)Nc2ccc(C[N+](C)(C)C)cc2)cc1.[I-]
InChIInChI=1S/C22H30N2O.HI/c1-17(2)14-18-6-8-19(9-7-18)15-22(25)23-21-12-10-20(11-13-21)16-24(3,4)5;/h6-13,17H,14-16H2,1-5H3;1H
InChIKeyWXPQAQVPRNXXMY-UHFFFAOYSA-N
XLogP1.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

3-[4-(2-methylpropyl)anilino]-3-oxopropanoic acid
CID 115163213
[4-(2-methylpropyl)phenyl]carbamic acid
CID 115170610
2-methyl-4-[4-(2-methylpropyl)anilino]-4-oxobutanoic acid
CID 115164929
N-[4-(2-methylpropyl)phenyl]carbamoyl chloride
CID 115194334
[4-(2-methylpropyl)phenyl]carbamothioic S-acid
CID 115169658
methyl 2-[[4-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]benzoyl]amino]acetate
CID 55396943
2-[4-(2-methylpropyl)phenyl]-N-propan-2-ylacetamide
CID 78814712
methyl 2-[4-(2-methylpropyl)anilino]-2-oxoacetate
CID 115142143
N,2-bis[4-(2-methylpropyl)phenyl]propanamide
CID 3436173
N-(4-acetamidophenyl)-2-[[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]acetamide
CID 8995951
7-methyl-N-[2-[[2-[4-(2-methylpropyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]octanamide
CID 146406468
2-(4-hydroxyphenyl)-N-(4-propan-2-ylphenyl)acetamide
CID 14879850

Frequently Asked Questions

What is the IUPAC name of trimethyl-[[4-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl]methyl]azanium iodide?
The IUPAC name of trimethyl-[[4-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl]methyl]azanium iodide (CID 10115860) is trimethyl-[[4-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl]methyl]azanium iodide.
What is the SMILES notation for trimethyl-[[4-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl]methyl]azanium iodide?
The canonical SMILES for trimethyl-[[4-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl]methyl]azanium iodide is CC(C)Cc1ccc(CC(=O)Nc2ccc(C[N+](C)(C)C)cc2)cc1.[I-].
What is the InChIKey of trimethyl-[[4-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl]methyl]azanium iodide?
The InChIKey is WXPQAQVPRNXXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O.HI/c1-17(2)14-18-6-8-19(9-7-18)15-22(25)23-21-12-10-20(11-13-21)16-24(3,4)5;/h6-13,17H,14-16H2,1-5H3;1H.
What are the key properties of trimethyl-[[4-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl]methyl]azanium iodide?
trimethyl-[[4-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl]methyl]azanium iodide has a molecular weight of 466.41 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[[4-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl]methyl]azanium iodide is sourced from PubChem (CID 10115860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).