tert-butyl N-(1,6-dimethylpyridin-1-ium-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate iodide

C17H27IN2O4 — CID 121472665

IUPACtert-butyl N-(1,6-dimethylpyridin-1-ium-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate iodide
SMILESCc1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c[n+]1C.[I-]
InChIInChI=1S/C17H27N2O4.HI/c1-12-9-10-13(11-18(12)8)19(14(20)22-16(2,3)4)15(21)23-17(5,6)7;/h9-11H,1-8H3;1H/q+1;/p-1
InChIKeyVZQHYISIGJSCIM-UHFFFAOYSA-M
MW450.32 g/mol
LogP0.50
Rot. Bonds1

About tert-butyl N-(1,6-dimethylpyridin-1-ium-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate iodide

tert-butyl N-(1,6-dimethylpyridin-1-ium-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate iodide (PubChem CID 121472665) has the molecular formula C17H27IN2O4 and a molecular weight of 450.32 g/mol. Its IUPAC name is tert-butyl N-(1,6-dimethylpyridin-1-ium-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate iodide.

Molecular Properties

Compound Nametert-butyl N-(1,6-dimethylpyridin-1-ium-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate iodide
PubChem CID121472665
Molecular FormulaC17H27IN2O4
Molecular Weight450.32 g/mol
Exact Mass450.10
IUPAC Nametert-butyl N-(1,6-dimethylpyridin-1-ium-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate iodide
SMILESCc1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c[n+]1C.[I-]
InChIInChI=1S/C17H27N2O4.HI/c1-12-9-10-13(11-18(12)8)19(14(20)22-16(2,3)4)15(21)23-17(5,6)7;/h9-11H,1-8H3;1H/q+1;/p-1
InChIKeyVZQHYISIGJSCIM-UHFFFAOYSA-M
XLogP0.50
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl N-(1,6-dimethylpyridin-1-ium-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate iodide 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

tert-butyl N-[4-(dimethylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134129739
tert-butyl N,N-bis(4-methylphenyl)carbamate
CID 139528055
tert-butyl N-[4-(1-bromoethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232074
tert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 46868827
tert-butyl N-(4-methylphenyl)-N-[4-(4-methylphenyl)phenyl]carbamate
CID 58261829
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-prop-1-ynylphenyl)carbamate
CID 155305013
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-oxo-1H-pyridin-4-yl)carbamate
CID 90144131
tert-butyl N-bromo-N-(4-chlorophenyl)carbamate
CID 87186979
tert-butyl N-fluoro-N-(4-hydroxyphenyl)carbamate
CID 87378206
sodium 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate
CID 23717609
methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate
CID 156664169
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1,2-oxazol-3-yl)carbamate
CID 143306534

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,6-dimethylpyridin-1-ium-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate iodide?
The IUPAC name of tert-butyl N-(1,6-dimethylpyridin-1-ium-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate iodide (CID 121472665) is tert-butyl N-(1,6-dimethylpyridin-1-ium-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate iodide.
What is the SMILES notation for tert-butyl N-(1,6-dimethylpyridin-1-ium-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate iodide?
The canonical SMILES for tert-butyl N-(1,6-dimethylpyridin-1-ium-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate iodide is Cc1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c[n+]1C.[I-].
What is the InChIKey of tert-butyl N-(1,6-dimethylpyridin-1-ium-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate iodide?
The InChIKey is VZQHYISIGJSCIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H27N2O4.HI/c1-12-9-10-13(11-18(12)8)19(14(20)22-16(2,3)4)15(21)23-17(5,6)7;/h9-11H,1-8H3;1H/q+1;/p-1.
What are the key properties of tert-butyl N-(1,6-dimethylpyridin-1-ium-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate iodide?
tert-butyl N-(1,6-dimethylpyridin-1-ium-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate iodide has a molecular weight of 450.32 g/mol, XLogP of 0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,6-dimethylpyridin-1-ium-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate iodide is sourced from PubChem (CID 121472665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).