4-(dimethylamino)-N'-[2-(4-nitrophenyl)ethenyl]benzenecarboximidamide;2-hydroxyethanesulfonic acid

C19H24N4O6S — CID 74054381

IUPAC4-(dimethylamino)-N'-[2-(4-nitrophenyl)ethenyl]benzenecarboximidamide;2-hydroxyethanesulfonic acid
SMILESCN(C)c1ccc(/C(N)=N/C=Cc2ccc([N+](=O)[O-])cc2)cc1.O=S(=O)(O)CCO
InChIInChI=1S/C17H18N4O2.C2H6O4S/c1-20(2)15-9-5-14(6-10-15)17(18)19-12-11-13-3-7-16(8-4-13)21(22)23;3-1-2-7(4,5)6/h3-12H,1-2H3,(H2,18,19);3H,1-2H2,(H,4,5,6)
InChIKeyORPGFXOKRJNTCD-UHFFFAOYSA-N
MW436.49 g/mol
LogP1.90
Rot. Bonds7

About 4-(dimethylamino)-N'-[2-(4-nitrophenyl)ethenyl]benzenecarboximidamide;2-hydroxyethanesulfonic acid

4-(dimethylamino)-N'-[2-(4-nitrophenyl)ethenyl]benzenecarboximidamide;2-hydroxyethanesulfonic acid (PubChem CID 74054381) has the molecular formula C19H24N4O6S and a molecular weight of 436.49 g/mol. Its IUPAC name is 4-(dimethylamino)-N'-[2-(4-nitrophenyl)ethenyl]benzenecarboximidamide;2-hydroxyethanesulfonic acid.

Molecular Properties

Compound Name4-(dimethylamino)-N'-[2-(4-nitrophenyl)ethenyl]benzenecarboximidamide;2-hydroxyethanesulfonic acid
PubChem CID74054381
Molecular FormulaC19H24N4O6S
Molecular Weight436.49 g/mol
Exact Mass436.14
IUPAC Name4-(dimethylamino)-N'-[2-(4-nitrophenyl)ethenyl]benzenecarboximidamide;2-hydroxyethanesulfonic acid
SMILESCN(C)c1ccc(/C(N)=N/C=Cc2ccc([N+](=O)[O-])cc2)cc1.O=S(=O)(O)CCO
InChIInChI=1S/C17H18N4O2.C2H6O4S/c1-20(2)15-9-5-14(6-10-15)17(18)19-12-11-13-3-7-16(8-4-13)21(22)23;3-1-2-7(4,5)6/h3-12H,1-2H3,(H2,18,19);3H,1-2H2,(H,4,5,6)
InChIKeyORPGFXOKRJNTCD-UHFFFAOYSA-N
XLogP1.90
TPSA159.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-nitro-N'-[(E)-2-(4-nitrophenyl)ethenyl]benzenecarboximidamide
CID 23469562
4-amino-N'-[2-(4-nitrophenyl)ethenyl]benzenecarboximidamide
CID 54412379
N'-[(E)-2-(4-nitrophenyl)ethenyl]benzenecarboximidamide
CID 13000099
N-[3-[4-(dimethylamino)phenyl]prop-2-enylideneamino]-4-nitrobenzamide
CID 6798224
2-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-nitrophenyl)prop-2-enylidene]propanedinitrile
CID 25271394
4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)
CID 6433163
(E)-3-(4-nitrophenyl)prop-2-ene-1-sulfonic acid
CID 132533795
N'-[(E)-2-(4-nitrophenyl)ethenyl]sulfonyl-4-[(E)-2-phenylethenyl]benzenecarboximidamide
CID 88763345
2-(4-nitrobenzoyl)oxyethanesulfonic acid
CID 129061939
4-[(Z)-2-(2,4-dinitrophenyl)ethenyl]-N,N-dimethylaniline
CID 92907800
4-(dimethylamino)benzaldehyde;(4-nitrophenyl)hydrazine
CID 87898824
N'-[(E)-2-(4-nitrophenyl)ethenyl]sulfonylbenzenecarboximidamide
CID 23469557

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N'-[2-(4-nitrophenyl)ethenyl]benzenecarboximidamide;2-hydroxyethanesulfonic acid?
The IUPAC name of 4-(dimethylamino)-N'-[2-(4-nitrophenyl)ethenyl]benzenecarboximidamide;2-hydroxyethanesulfonic acid (CID 74054381) is 4-(dimethylamino)-N'-[2-(4-nitrophenyl)ethenyl]benzenecarboximidamide;2-hydroxyethanesulfonic acid.
What is the SMILES notation for 4-(dimethylamino)-N'-[2-(4-nitrophenyl)ethenyl]benzenecarboximidamide;2-hydroxyethanesulfonic acid?
The canonical SMILES for 4-(dimethylamino)-N'-[2-(4-nitrophenyl)ethenyl]benzenecarboximidamide;2-hydroxyethanesulfonic acid is CN(C)c1ccc(/C(N)=N/C=Cc2ccc([N+](=O)[O-])cc2)cc1.O=S(=O)(O)CCO.
What is the InChIKey of 4-(dimethylamino)-N'-[2-(4-nitrophenyl)ethenyl]benzenecarboximidamide;2-hydroxyethanesulfonic acid?
The InChIKey is ORPGFXOKRJNTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2.C2H6O4S/c1-20(2)15-9-5-14(6-10-15)17(18)19-12-11-13-3-7-16(8-4-13)21(22)23;3-1-2-7(4,5)6/h3-12H,1-2H3,(H2,18,19);3H,1-2H2,(H,4,5,6).
What are the key properties of 4-(dimethylamino)-N'-[2-(4-nitrophenyl)ethenyl]benzenecarboximidamide;2-hydroxyethanesulfonic acid?
4-(dimethylamino)-N'-[2-(4-nitrophenyl)ethenyl]benzenecarboximidamide;2-hydroxyethanesulfonic acid has a molecular weight of 436.49 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N'-[2-(4-nitrophenyl)ethenyl]benzenecarboximidamide;2-hydroxyethanesulfonic acid is sourced from PubChem (CID 74054381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).