[amino-(4-bromophenyl)methylidene]-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]azanium

C19H17BrN3O4+ — CID 2203607

IUPAC[amino-(4-bromophenyl)methylidene]-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]azanium
SMILESNC(=[NH+]OC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1
InChIInChI=1S/C19H16BrN3O4/c20-13-9-7-12(8-10-13)17(21)22-27-16(24)6-3-11-23-18(25)14-4-1-2-5-15(14)19(23)26/h1-2,4-5,7-10H,3,6,11H2,(H2,21,22)/p+1
InChIKeyZSVRGEYZPLGAAN-UHFFFAOYSA-O
MW431.27 g/mol
LogP0.77
Rot. Bonds6

About [amino-(4-bromophenyl)methylidene]-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]azanium

[amino-(4-bromophenyl)methylidene]-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]azanium (PubChem CID 2203607) has the molecular formula C19H17BrN3O4+ and a molecular weight of 431.27 g/mol. Its IUPAC name is [amino-(4-bromophenyl)methylidene]-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]azanium.

Molecular Properties

Compound Name[amino-(4-bromophenyl)methylidene]-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]azanium
PubChem CID2203607
Molecular FormulaC19H17BrN3O4+
Molecular Weight431.27 g/mol
Exact Mass430.04
IUPAC Name[amino-(4-bromophenyl)methylidene]-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]azanium
SMILESNC(=[NH+]OC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1
InChIInChI=1S/C19H16BrN3O4/c20-13-9-7-12(8-10-13)17(21)22-27-16(24)6-3-11-23-18(25)14-4-1-2-5-15(14)19(23)26/h1-2,4-5,7-10H,3,6,11H2,(H2,21,22)/p+1
InChIKeyZSVRGEYZPLGAAN-UHFFFAOYSA-O
XLogP0.77
TPSA103.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(4-bromophenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 1303817
2-[3-(4-bromophenyl)-3-oxopropyl]isoindole-1,3-dione
CID 59446740
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
bis[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]-oxophosphanium
CID 67892806
[2-(4-fluorophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363316
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
2-[6-(4-bromophenyl)hexyl]isoindole-1,3-dione
CID 68789192
4-bromo-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-phenylbenzamide
CID 4528912
(4-carbamoylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 27324165
methylsulfanylmethyl 6-(1,3-dioxoisoindol-2-yl)hexanoate
CID 10829605

Frequently Asked Questions

What is the IUPAC name of [amino-(4-bromophenyl)methylidene]-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]azanium?
The IUPAC name of [amino-(4-bromophenyl)methylidene]-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]azanium (CID 2203607) is [amino-(4-bromophenyl)methylidene]-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]azanium.
What is the SMILES notation for [amino-(4-bromophenyl)methylidene]-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]azanium?
The canonical SMILES for [amino-(4-bromophenyl)methylidene]-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]azanium is NC(=[NH+]OC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1.
What is the InChIKey of [amino-(4-bromophenyl)methylidene]-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]azanium?
The InChIKey is ZSVRGEYZPLGAAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16BrN3O4/c20-13-9-7-12(8-10-13)17(21)22-27-16(24)6-3-11-23-18(25)14-4-1-2-5-15(14)19(23)26/h1-2,4-5,7-10H,3,6,11H2,(H2,21,22)/p+1.
What are the key properties of [amino-(4-bromophenyl)methylidene]-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]azanium?
[amino-(4-bromophenyl)methylidene]-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]azanium has a molecular weight of 431.27 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(4-bromophenyl)methylidene]-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]azanium is sourced from PubChem (CID 2203607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).