benzyl N-(1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-6-yl)carbamate

C17H18N2O3 — CID 21107071

IUPACbenzyl N-(1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-6-yl)carbamate
SMILESO=C(NC1CCc2c(ccc[n+]2[O-])C1)OCc1ccccc1
InChIInChI=1S/C17H18N2O3/c20-17(22-12-13-5-2-1-3-6-13)18-15-8-9-16-14(11-15)7-4-10-19(16)21/h1-7,10,15H,8-9,11-12H2,(H,18,20)
InChIKeyHODPTCZRQVZFGN-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.10
Rot. Bonds3

About benzyl N-(1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-6-yl)carbamate

benzyl N-(1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-6-yl)carbamate (PubChem CID 21107071) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is benzyl N-(1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-6-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-6-yl)carbamate
PubChem CID21107071
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Namebenzyl N-(1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-6-yl)carbamate
SMILESO=C(NC1CCc2c(ccc[n+]2[O-])C1)OCc1ccccc1
InChIInChI=1S/C17H18N2O3/c20-17(22-12-13-5-2-1-3-6-13)18-15-8-9-16-14(11-15)7-4-10-19(16)21/h1-7,10,15H,8-9,11-12H2,(H,18,20)
InChIKeyHODPTCZRQVZFGN-UHFFFAOYSA-N
XLogP2.10
TPSA65.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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benzyl N-(6-oxo-2,3,4,5-tetrahydro-1H-naphthalen-2-yl)carbamate
CID 164982764
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Frequently Asked Questions

What is the IUPAC name of benzyl N-(1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-6-yl)carbamate?
The IUPAC name of benzyl N-(1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-6-yl)carbamate (CID 21107071) is benzyl N-(1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-6-yl)carbamate.
What is the SMILES notation for benzyl N-(1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-6-yl)carbamate?
The canonical SMILES for benzyl N-(1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-6-yl)carbamate is O=C(NC1CCc2c(ccc[n+]2[O-])C1)OCc1ccccc1.
What is the InChIKey of benzyl N-(1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-6-yl)carbamate?
The InChIKey is HODPTCZRQVZFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c20-17(22-12-13-5-2-1-3-6-13)18-15-8-9-16-14(11-15)7-4-10-19(16)21/h1-7,10,15H,8-9,11-12H2,(H,18,20).
What are the key properties of benzyl N-(1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-6-yl)carbamate?
benzyl N-(1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-6-yl)carbamate has a molecular weight of 298.34 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-6-yl)carbamate is sourced from PubChem (CID 21107071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).