(2-aminophenyl)imino-[4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoyl]iminoazanium

C22H18N5O2+ — CID 175242276

IUPAC(2-aminophenyl)imino-[4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoyl]iminoazanium
SMILESNc1ccccc1N=[N+]=NC(=O)c1ccc(CN2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C22H17N5O2/c23-19-7-3-4-8-20(19)24-26-25-21(28)16-11-9-15(10-12-16)13-27-14-17-5-1-2-6-18(17)22(27)29/h1-12,23H,13-14H2/p+1
InChIKeyASWDMDKTYFCIGG-UHFFFAOYSA-O
MW384.42 g/mol
LogP3.87
Rot. Bonds4

About (2-aminophenyl)imino-[4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoyl]iminoazanium

(2-aminophenyl)imino-[4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoyl]iminoazanium (PubChem CID 175242276) has the molecular formula C22H18N5O2+ and a molecular weight of 384.42 g/mol. Its IUPAC name is (2-aminophenyl)imino-[4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoyl]iminoazanium.

Molecular Properties

Compound Name(2-aminophenyl)imino-[4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoyl]iminoazanium
PubChem CID175242276
Molecular FormulaC22H18N5O2+
Molecular Weight384.42 g/mol
Exact Mass384.15
IUPAC Name(2-aminophenyl)imino-[4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoyl]iminoazanium
SMILESNc1ccccc1N=[N+]=NC(=O)c1ccc(CN2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C22H17N5O2/c23-19-7-3-4-8-20(19)24-26-25-21(28)16-11-9-15(10-12-16)13-27-14-17-5-1-2-6-18(17)22(27)29/h1-12,23H,13-14H2/p+1
InChIKeyASWDMDKTYFCIGG-UHFFFAOYSA-O
XLogP3.87
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)imino-[4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoyl]iminoazanium?
The IUPAC name of (2-aminophenyl)imino-[4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoyl]iminoazanium (CID 175242276) is (2-aminophenyl)imino-[4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoyl]iminoazanium.
What is the SMILES notation for (2-aminophenyl)imino-[4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoyl]iminoazanium?
The canonical SMILES for (2-aminophenyl)imino-[4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoyl]iminoazanium is Nc1ccccc1N=[N+]=NC(=O)c1ccc(CN2Cc3ccccc3C2=O)cc1.
What is the InChIKey of (2-aminophenyl)imino-[4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoyl]iminoazanium?
The InChIKey is ASWDMDKTYFCIGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H17N5O2/c23-19-7-3-4-8-20(19)24-26-25-21(28)16-11-9-15(10-12-16)13-27-14-17-5-1-2-6-18(17)22(27)29/h1-12,23H,13-14H2/p+1.
What are the key properties of (2-aminophenyl)imino-[4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoyl]iminoazanium?
(2-aminophenyl)imino-[4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoyl]iminoazanium has a molecular weight of 384.42 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)imino-[4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoyl]iminoazanium is sourced from PubChem (CID 175242276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).