N,N-dimethylcarbamate;[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-trimethylazanium;iodide

C17H30IN2O3- — CID 23623399

IUPACN,N-dimethylcarbamate;[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-trimethylazanium;iodide
SMILESCCC(C)(C)c1ccc(O)c([N+](C)(C)C)c1.CN(C)C(=O)[O-].[I-]
InChIInChI=1S/C14H23NO.C3H7NO2.HI/c1-7-14(2,3)11-8-9-13(16)12(10-11)15(4,5)6;1-4(2)3(5)6;/h8-10H,7H2,1-6H3;1-2H3,(H,5,6);1H/p-1
InChIKeyKEDHZOLXJDLEEL-UHFFFAOYSA-M
MW437.34 g/mol
LogP-0.83
Rot. Bonds3

About N,N-dimethylcarbamate;[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-trimethylazanium;iodide

N,N-dimethylcarbamate;[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-trimethylazanium;iodide (PubChem CID 23623399) has the molecular formula C17H30IN2O3- and a molecular weight of 437.34 g/mol. Its IUPAC name is N,N-dimethylcarbamate;[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-trimethylazanium;iodide.

Molecular Properties

Compound NameN,N-dimethylcarbamate;[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-trimethylazanium;iodide
PubChem CID23623399
Molecular FormulaC17H30IN2O3-
Molecular Weight437.34 g/mol
Exact Mass437.13
IUPAC NameN,N-dimethylcarbamate;[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-trimethylazanium;iodide
SMILESCCC(C)(C)c1ccc(O)c([N+](C)(C)C)c1.CN(C)C(=O)[O-].[I-]
InChIInChI=1S/C14H23NO.C3H7NO2.HI/c1-7-14(2,3)11-8-9-13(16)12(10-11)15(4,5)6;1-4(2)3(5)6;/h8-10H,7H2,1-6H3;1-2H3,(H,5,6);1H/p-1
InChIKeyKEDHZOLXJDLEEL-UHFFFAOYSA-M
XLogP-0.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(5-tert-butyl-2-hydroxyphenyl)-trimethylazanium
CID 23621756
N,N-dimethylcarbamate;[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl-trimethylazanium;bromide
CID 23622316
2-ethyl-4-(2-methylbutan-2-yl)phenol
CID 13132257
3-amino-2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]propanoic acid
CID 117381731
2-(1-hydroxypropan-2-yl)-4-(2-methylbutan-2-yl)phenol
CID 117318683
2-(2-amino-1-hydroxyethyl)-4-(2-methylbutan-2-yl)phenol
CID 117320731
ethyl 2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-oxoacetate
CID 117415024
4-(2-methylbutan-2-yl)-2-pentan-2-ylphenol
CID 67779766
2-(3-aminopropyl)-4-(2-methylbutan-2-yl)phenol
CID 117316992
2-amino-4-(2-methylbutan-2-yl)phenol;bis[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
CID 158077196
2-(4-aminobutan-2-yl)-4-(2-methylbutan-2-yl)phenol
CID 117343729
1,1-dimethyl-3-[4-(2-methylbutan-2-yl)phenyl]urea
CID 121366725

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylcarbamate;[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-trimethylazanium;iodide?
The IUPAC name of N,N-dimethylcarbamate;[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-trimethylazanium;iodide (CID 23623399) is N,N-dimethylcarbamate;[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-trimethylazanium;iodide.
What is the SMILES notation for N,N-dimethylcarbamate;[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-trimethylazanium;iodide?
The canonical SMILES for N,N-dimethylcarbamate;[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-trimethylazanium;iodide is CCC(C)(C)c1ccc(O)c([N+](C)(C)C)c1.CN(C)C(=O)[O-].[I-].
What is the InChIKey of N,N-dimethylcarbamate;[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-trimethylazanium;iodide?
The InChIKey is KEDHZOLXJDLEEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H23NO.C3H7NO2.HI/c1-7-14(2,3)11-8-9-13(16)12(10-11)15(4,5)6;1-4(2)3(5)6;/h8-10H,7H2,1-6H3;1-2H3,(H,5,6);1H/p-1.
What are the key properties of N,N-dimethylcarbamate;[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-trimethylazanium;iodide?
N,N-dimethylcarbamate;[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-trimethylazanium;iodide has a molecular weight of 437.34 g/mol, XLogP of -0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylcarbamate;[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-trimethylazanium;iodide is sourced from PubChem (CID 23623399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).