diaminomethylidene-[4-[[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]amino]phenyl]sulfonylazanium

C20H19N4O3S+ — CID 6342255

IUPACdiaminomethylidene-[4-[[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]amino]phenyl]sulfonylazanium
SMILESNC(N)=[NH+]S(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C20H18N4O3S/c21-20(22)24-28(26,27)18-9-7-17(8-10-18)23-12-11-19(25)16-6-5-14-3-1-2-4-15(14)13-16/h1-13,23H,(H4,21,22,24)/p+1/b12-11+
InChIKeyXJEJKDAXHRTFNU-VAWYXSNFSA-O
MW395.46 g/mol
LogP0.69
Rot. Bonds6

About diaminomethylidene-[4-[[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]amino]phenyl]sulfonylazanium

diaminomethylidene-[4-[[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]amino]phenyl]sulfonylazanium (PubChem CID 6342255) has the molecular formula C20H19N4O3S+ and a molecular weight of 395.46 g/mol. Its IUPAC name is diaminomethylidene-[4-[[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]amino]phenyl]sulfonylazanium.

Molecular Properties

Compound Namediaminomethylidene-[4-[[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]amino]phenyl]sulfonylazanium
PubChem CID6342255
Molecular FormulaC20H19N4O3S+
Molecular Weight395.46 g/mol
Exact Mass395.12
IUPAC Namediaminomethylidene-[4-[[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]amino]phenyl]sulfonylazanium
SMILESNC(N)=[NH+]S(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C20H18N4O3S/c21-20(22)24-28(26,27)18-9-7-17(8-10-18)23-12-11-19(25)16-6-5-14-3-1-2-4-15(14)13-16/h1-13,23H,(H4,21,22,24)/p+1/b12-11+
InChIKeyXJEJKDAXHRTFNU-VAWYXSNFSA-O
XLogP0.69
TPSA129.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 50.69
H-Bond Donors ≤ 54
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-[4-[[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]amino]phenyl]sulfonylazanium?
The IUPAC name of diaminomethylidene-[4-[[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]amino]phenyl]sulfonylazanium (CID 6342255) is diaminomethylidene-[4-[[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]amino]phenyl]sulfonylazanium.
What is the SMILES notation for diaminomethylidene-[4-[[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]amino]phenyl]sulfonylazanium?
The canonical SMILES for diaminomethylidene-[4-[[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]amino]phenyl]sulfonylazanium is NC(N)=[NH+]S(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of diaminomethylidene-[4-[[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]amino]phenyl]sulfonylazanium?
The InChIKey is XJEJKDAXHRTFNU-VAWYXSNFSA-O. The full InChI is InChI=1S/C20H18N4O3S/c21-20(22)24-28(26,27)18-9-7-17(8-10-18)23-12-11-19(25)16-6-5-14-3-1-2-4-15(14)13-16/h1-13,23H,(H4,21,22,24)/p+1/b12-11+.
What are the key properties of diaminomethylidene-[4-[[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]amino]phenyl]sulfonylazanium?
diaminomethylidene-[4-[[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]amino]phenyl]sulfonylazanium has a molecular weight of 395.46 g/mol, XLogP of 0.69, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-[4-[[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]amino]phenyl]sulfonylazanium is sourced from PubChem (CID 6342255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).