benzyl-hydroxy-[(2-methylsulfanylquinolin-3-yl)methylidene]azanium

C18H17N2OS+ — CID 72616680

IUPACbenzyl-hydroxy-[(2-methylsulfanylquinolin-3-yl)methylidene]azanium
SMILESCSc1nc2ccccc2cc1C=[N+](O)Cc1ccccc1
InChIInChI=1S/C18H17N2OS/c1-22-18-16(11-15-9-5-6-10-17(15)19-18)13-20(21)12-14-7-3-2-4-8-14/h2-11,13,21H,12H2,1H3/q+1
InChIKeyLGXMIMPXAFQJQL-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.98
Rot. Bonds4

About benzyl-hydroxy-[(2-methylsulfanylquinolin-3-yl)methylidene]azanium

benzyl-hydroxy-[(2-methylsulfanylquinolin-3-yl)methylidene]azanium (PubChem CID 72616680) has the molecular formula C18H17N2OS+ and a molecular weight of 309.41 g/mol. Its IUPAC name is benzyl-hydroxy-[(2-methylsulfanylquinolin-3-yl)methylidene]azanium.

Molecular Properties

Compound Namebenzyl-hydroxy-[(2-methylsulfanylquinolin-3-yl)methylidene]azanium
PubChem CID72616680
Molecular FormulaC18H17N2OS+
Molecular Weight309.41 g/mol
Exact Mass309.11
IUPAC Namebenzyl-hydroxy-[(2-methylsulfanylquinolin-3-yl)methylidene]azanium
SMILESCSc1nc2ccccc2cc1C=[N+](O)Cc1ccccc1
InChIInChI=1S/C18H17N2OS/c1-22-18-16(11-15-9-5-6-10-17(15)19-18)13-20(21)12-14-7-3-2-4-8-14/h2-11,13,21H,12H2,1H3/q+1
InChIKeyLGXMIMPXAFQJQL-UHFFFAOYSA-N
XLogP3.98
TPSA36.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-hydroxy-[(2-methylsulfanylquinolin-3-yl)methylidene]azanium?
The IUPAC name of benzyl-hydroxy-[(2-methylsulfanylquinolin-3-yl)methylidene]azanium (CID 72616680) is benzyl-hydroxy-[(2-methylsulfanylquinolin-3-yl)methylidene]azanium.
What is the SMILES notation for benzyl-hydroxy-[(2-methylsulfanylquinolin-3-yl)methylidene]azanium?
The canonical SMILES for benzyl-hydroxy-[(2-methylsulfanylquinolin-3-yl)methylidene]azanium is CSc1nc2ccccc2cc1C=[N+](O)Cc1ccccc1.
What is the InChIKey of benzyl-hydroxy-[(2-methylsulfanylquinolin-3-yl)methylidene]azanium?
The InChIKey is LGXMIMPXAFQJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N2OS/c1-22-18-16(11-15-9-5-6-10-17(15)19-18)13-20(21)12-14-7-3-2-4-8-14/h2-11,13,21H,12H2,1H3/q+1.
What are the key properties of benzyl-hydroxy-[(2-methylsulfanylquinolin-3-yl)methylidene]azanium?
benzyl-hydroxy-[(2-methylsulfanylquinolin-3-yl)methylidene]azanium has a molecular weight of 309.41 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-hydroxy-[(2-methylsulfanylquinolin-3-yl)methylidene]azanium is sourced from PubChem (CID 72616680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).