tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxidoquinolin-1-ium-6-yl)carbamate

C19H24N2O5 — CID 118455422

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxidoquinolin-1-ium-6-yl)carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc2c(ccc[n+]2[O-])c1
InChIInChI=1S/C19H24N2O5/c1-18(2,3)25-16(22)21(17(23)26-19(4,5)6)14-9-10-15-13(12-14)8-7-11-20(15)24/h7-12H,1-6H3
InChIKeyCLKHZYZRUZWVCQ-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.15
Rot. Bonds1

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxidoquinolin-1-ium-6-yl)carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxidoquinolin-1-ium-6-yl)carbamate (PubChem CID 118455422) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxidoquinolin-1-ium-6-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxidoquinolin-1-ium-6-yl)carbamate
PubChem CID118455422
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxidoquinolin-1-ium-6-yl)carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc2c(ccc[n+]2[O-])c1
InChIInChI=1S/C19H24N2O5/c1-18(2,3)25-16(22)21(17(23)26-19(4,5)6)14-9-10-15-13(12-14)8-7-11-20(15)24/h7-12H,1-6H3
InChIKeyCLKHZYZRUZWVCQ-UHFFFAOYSA-N
XLogP4.15
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxidoquinolin-1-ium-6-yl)carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxidoquinolin-1-ium-6-yl)carbamate (CID 118455422) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxidoquinolin-1-ium-6-yl)carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxidoquinolin-1-ium-6-yl)carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxidoquinolin-1-ium-6-yl)carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc2c(ccc[n+]2[O-])c1.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxidoquinolin-1-ium-6-yl)carbamate?
The InChIKey is CLKHZYZRUZWVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-18(2,3)25-16(22)21(17(23)26-19(4,5)6)14-9-10-15-13(12-14)8-7-11-20(15)24/h7-12H,1-6H3.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxidoquinolin-1-ium-6-yl)carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxidoquinolin-1-ium-6-yl)carbamate has a molecular weight of 360.41 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxidoquinolin-1-ium-6-yl)carbamate is sourced from PubChem (CID 118455422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).