acenaphthyleno[1,2-b]quinoxaline;acetic acid;ethane;O-methylsulfanyloxyhydroxylamine

C23H25N3O4S — CID 161190270

IUPACacenaphthyleno[1,2-b]quinoxaline;acetic acid;ethane;O-methylsulfanyloxyhydroxylamine
SMILESCC.CC(=O)O.CSOON.c1cc2c3c(cccc3c1)-c1nc3ccccc3nc1-2
InChIInChI=1S/C18H10N2.C2H4O2.C2H6.CH5NO2S/c1-2-10-15-14(9-1)19-17-12-7-3-5-11-6-4-8-13(16(11)12)18(17)20-15;1-2(3)4;1-2;1-5-4-3-2/h1-10H;1H3,(H,3,4);1-2H3;2H2,1H3
InChIKeyZBFQTZCTBXJTPE-UHFFFAOYSA-N
MW439.54 g/mol
LogP5.63
Rot. Bonds2

About acenaphthyleno[1,2-b]quinoxaline;acetic acid;ethane;O-methylsulfanyloxyhydroxylamine

acenaphthyleno[1,2-b]quinoxaline;acetic acid;ethane;O-methylsulfanyloxyhydroxylamine (PubChem CID 161190270) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is acenaphthyleno[1,2-b]quinoxaline;acetic acid;ethane;O-methylsulfanyloxyhydroxylamine.

Molecular Properties

Compound Nameacenaphthyleno[1,2-b]quinoxaline;acetic acid;ethane;O-methylsulfanyloxyhydroxylamine
PubChem CID161190270
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Nameacenaphthyleno[1,2-b]quinoxaline;acetic acid;ethane;O-methylsulfanyloxyhydroxylamine
SMILESCC.CC(=O)O.CSOON.c1cc2c3c(cccc3c1)-c1nc3ccccc3nc1-2
InChIInChI=1S/C18H10N2.C2H4O2.C2H6.CH5NO2S/c1-2-10-15-14(9-1)19-17-12-7-3-5-11-6-4-8-13(16(11)12)18(17)20-15;1-2(3)4;1-2;1-5-4-3-2/h1-10H;1H3,(H,3,4);1-2H3;2H2,1H3
InChIKeyZBFQTZCTBXJTPE-UHFFFAOYSA-N
XLogP5.63
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tetrakis(acenaphthyleno[1,2-b]quinoxaline);acetic acid;ethane;methane;(sulfinatoamino)methane;bis(sulfur trioxide)
CID 159449479
2-oxopropyl acenaphthyleno[1,2-b]quinoxaline-9-carboxylate
CID 1154611
3,7,19,23-tetrazanonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4,6(20),7,9,11,13(34),14,16,18,21,23,25,27,29(33),30-heptadecaene
CID 58122097
acenaphthyleno[1,2-b]quinoxaline-5-sulfonamide
CID 158445835
acetic acid;ethane;methanamine;naphthalene
CID 54016607
9,10-dimethylacenaphthyleno[1,2-b]quinoxaline;ethane;9-methylacenaphthyleno[1,2-b]quinoxaline
CID 159278973
acetic acid;1-methylsulfanylphenazine
CID 175441164
[(Z)-indeno[1,2-b]quinoxalin-11-ylideneamino] benzoate
CID 171978500
acetic acid;perylene
CID 175230474
5-aminoperoxysulfanyl-9-(trioxidanylsulfanyl)acenaphthyleno[1,2-b]quinoxaline-2-carboxamide;ethane
CID 159752837
4-acenaphthyleno[1,2-b]quinoxalin-9-yloxyaniline
CID 1320006
3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,12,14,16(20),17-decaene
CID 155812910

Frequently Asked Questions

What is the IUPAC name of acenaphthyleno[1,2-b]quinoxaline;acetic acid;ethane;O-methylsulfanyloxyhydroxylamine?
The IUPAC name of acenaphthyleno[1,2-b]quinoxaline;acetic acid;ethane;O-methylsulfanyloxyhydroxylamine (CID 161190270) is acenaphthyleno[1,2-b]quinoxaline;acetic acid;ethane;O-methylsulfanyloxyhydroxylamine.
What is the SMILES notation for acenaphthyleno[1,2-b]quinoxaline;acetic acid;ethane;O-methylsulfanyloxyhydroxylamine?
The canonical SMILES for acenaphthyleno[1,2-b]quinoxaline;acetic acid;ethane;O-methylsulfanyloxyhydroxylamine is CC.CC(=O)O.CSOON.c1cc2c3c(cccc3c1)-c1nc3ccccc3nc1-2.
What is the InChIKey of acenaphthyleno[1,2-b]quinoxaline;acetic acid;ethane;O-methylsulfanyloxyhydroxylamine?
The InChIKey is ZBFQTZCTBXJTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2.C2H4O2.C2H6.CH5NO2S/c1-2-10-15-14(9-1)19-17-12-7-3-5-11-6-4-8-13(16(11)12)18(17)20-15;1-2(3)4;1-2;1-5-4-3-2/h1-10H;1H3,(H,3,4);1-2H3;2H2,1H3.
What are the key properties of acenaphthyleno[1,2-b]quinoxaline;acetic acid;ethane;O-methylsulfanyloxyhydroxylamine?
acenaphthyleno[1,2-b]quinoxaline;acetic acid;ethane;O-methylsulfanyloxyhydroxylamine has a molecular weight of 439.54 g/mol, XLogP of 5.63, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acenaphthyleno[1,2-b]quinoxaline;acetic acid;ethane;O-methylsulfanyloxyhydroxylamine is sourced from PubChem (CID 161190270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).