amino-[3-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]phenyl]-oxoazanium

C18H18N3O3S+ — CID 173152534

IUPACamino-[3-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]phenyl]-oxoazanium
SMILESN[N+](=O)c1cccc(SCCCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H18N3O3S/c19-21(24)13-6-5-7-14(12-13)25-11-4-3-10-20-17(22)15-8-1-2-9-16(15)18(20)23/h1-2,5-9,12H,3-4,10-11H2,(H2,19,24)/q+1
InChIKeyHGSZZJHYXJEGSA-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.14
Rot. Bonds7

About amino-[3-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]phenyl]-oxoazanium

amino-[3-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]phenyl]-oxoazanium (PubChem CID 173152534) has the molecular formula C18H18N3O3S+ and a molecular weight of 356.43 g/mol. Its IUPAC name is amino-[3-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]phenyl]-oxoazanium.

Molecular Properties

Compound Nameamino-[3-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]phenyl]-oxoazanium
PubChem CID173152534
Molecular FormulaC18H18N3O3S+
Molecular Weight356.43 g/mol
Exact Mass356.11
IUPAC Nameamino-[3-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]phenyl]-oxoazanium
SMILESN[N+](=O)c1cccc(SCCCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H18N3O3S/c19-21(24)13-6-5-7-14(12-13)25-11-4-3-10-20-17(22)15-8-1-2-9-16(15)18(20)23/h1-2,5-9,12H,3-4,10-11H2,(H2,19,24)/q+1
InChIKeyHGSZZJHYXJEGSA-UHFFFAOYSA-N
XLogP3.14
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-nitrophenyl)sulfanylbutyl]isoindole-1,3-dione
CID 15349825
N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-nitrobenzamide
CID 19318834
2-[3-(3-methyl-4-nitrophenyl)sulfanylpropyl]isoindole-1,3-dione
CID 139959202
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butyl]isoindole-1,3-dione
CID 39965278
2-(7-naphthalen-1-ylsulfanylheptyl)isoindole-1,3-dione
CID 139959390
N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]thiophene-2-carboxamide
CID 19318838
4-(1,3-dioxoisoindol-2-yl)butylsulfanyl sulfate
CID 23326213
N-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-methylbenzamide
CID 22779288
2-[2-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethyl]isoindole-1,3-dione
CID 91307303
2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione
CID 7732303

Frequently Asked Questions

What is the IUPAC name of amino-[3-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]phenyl]-oxoazanium?
The IUPAC name of amino-[3-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]phenyl]-oxoazanium (CID 173152534) is amino-[3-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]phenyl]-oxoazanium.
What is the SMILES notation for amino-[3-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]phenyl]-oxoazanium?
The canonical SMILES for amino-[3-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]phenyl]-oxoazanium is N[N+](=O)c1cccc(SCCCCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of amino-[3-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]phenyl]-oxoazanium?
The InChIKey is HGSZZJHYXJEGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N3O3S/c19-21(24)13-6-5-7-14(12-13)25-11-4-3-10-20-17(22)15-8-1-2-9-16(15)18(20)23/h1-2,5-9,12H,3-4,10-11H2,(H2,19,24)/q+1.
What are the key properties of amino-[3-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]phenyl]-oxoazanium?
amino-[3-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]phenyl]-oxoazanium has a molecular weight of 356.43 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[3-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]phenyl]-oxoazanium is sourced from PubChem (CID 173152534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).