N,N-dimethylcarbamate;[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl-trimethylazanium;bromide

C21H38BrN2O3- — CID 23622316

IUPACN,N-dimethylcarbamate;[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl-trimethylazanium;bromide
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(C[N+](C)(C)C)c1.CN(C)C(=O)[O-].[Br-]
InChIInChI=1S/C18H31NO.C3H7NO2.BrH/c1-17(2,3)13-18(4,5)15-9-10-16(20)14(11-15)12-19(6,7)8;1-4(2)3(5)6;/h9-11H,12-13H2,1-8H3;1-2H3,(H,5,6);1H/p-1
InChIKeyUDMRMURWAGWHRI-UHFFFAOYSA-M
MW446.45 g/mol
LogP0.21
Rot. Bonds4

About N,N-dimethylcarbamate;[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl-trimethylazanium;bromide

N,N-dimethylcarbamate;[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl-trimethylazanium;bromide (PubChem CID 23622316) has the molecular formula C21H38BrN2O3- and a molecular weight of 446.45 g/mol. Its IUPAC name is N,N-dimethylcarbamate;[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl-trimethylazanium;bromide.

Molecular Properties

Compound NameN,N-dimethylcarbamate;[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl-trimethylazanium;bromide
PubChem CID23622316
Molecular FormulaC21H38BrN2O3-
Molecular Weight446.45 g/mol
Exact Mass445.21
IUPAC NameN,N-dimethylcarbamate;[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl-trimethylazanium;bromide
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(C[N+](C)(C)C)c1.CN(C)C(=O)[O-].[Br-]
InChIInChI=1S/C18H31NO.C3H7NO2.BrH/c1-17(2,3)13-18(4,5)15-9-10-16(20)14(11-15)12-19(6,7)8;1-4(2)3(5)6;/h9-11H,12-13H2,1-8H3;1-2H3,(H,5,6);1H/p-1
InChIKeyUDMRMURWAGWHRI-UHFFFAOYSA-M
XLogP0.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N,N-dimethylcarbamate;[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl-trimethylazanium;bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethylcarbamate;[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-trimethylazanium;iodide
CID 23623399
2-[[2-(dimethylamino)ethyl-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]amino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 139159610
[2-hydroxy-5-[2-[4-[1-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-2-methylpropan-2-yl]phenyl]-2-methylpropyl]phenyl]methyl-trimethylazanium
CID 101418341
2-[2-hydroxy-3-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 102323518
2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-methylphenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzoic acid
CID 19855774
2-ethyl-4-(2-methylbutan-2-yl)phenol
CID 13132257
[2-hydroxy-5-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium iodide
CID 11503471
benzene-1,3-diol;4-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol
CID 19086682
2,2-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]propanedioic acid
CID 150310481
2-(1-aminoethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 117377747
2-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 159638292
2-(1-aminopropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 117413896

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylcarbamate;[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl-trimethylazanium;bromide?
The IUPAC name of N,N-dimethylcarbamate;[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl-trimethylazanium;bromide (CID 23622316) is N,N-dimethylcarbamate;[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl-trimethylazanium;bromide.
What is the SMILES notation for N,N-dimethylcarbamate;[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl-trimethylazanium;bromide?
The canonical SMILES for N,N-dimethylcarbamate;[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl-trimethylazanium;bromide is CC(C)(C)CC(C)(C)c1ccc(O)c(C[N+](C)(C)C)c1.CN(C)C(=O)[O-].[Br-].
What is the InChIKey of N,N-dimethylcarbamate;[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl-trimethylazanium;bromide?
The InChIKey is UDMRMURWAGWHRI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H31NO.C3H7NO2.BrH/c1-17(2,3)13-18(4,5)15-9-10-16(20)14(11-15)12-19(6,7)8;1-4(2)3(5)6;/h9-11H,12-13H2,1-8H3;1-2H3,(H,5,6);1H/p-1.
What are the key properties of N,N-dimethylcarbamate;[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl-trimethylazanium;bromide?
N,N-dimethylcarbamate;[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl-trimethylazanium;bromide has a molecular weight of 446.45 g/mol, XLogP of 0.21, 4 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-(2,4,4-trimethylpentan-2-yl)phenyl]methyl-trimethylazanium;bromide is sourced from PubChem (CID 23622316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).