N-[[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-4-[(2E)-2-(2-methyl-3-phenylprop-2-enylidene)hydrazinyl]benzamide;sulfuric acid

C27H28N4O5S — CID 84582855

IUPACN-[[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-4-[(2E)-2-(2-methyl-3-phenylprop-2-enylidene)hydrazinyl]benzamide;sulfuric acid
SMILESCC(=Cc1ccccc1)/C=N/Nc1ccc(C(=O)NN=C/C(C)=C\c2ccccc2)cc1.O=S(=O)(O)O
InChIInChI=1S/C27H26N4O.H2O4S/c1-21(17-23-9-5-3-6-10-23)19-28-30-26-15-13-25(14-16-26)27(32)31-29-20-22(2)18-24-11-7-4-8-12-24;1-5(2,3)4/h3-20,30H,1-2H3,(H,31,32);(H2,1,2,3,4)/b21-17?,22-18-,28-19+,29-20?;
InChIKeyTTXBIEUDOPCNQU-FHBMMOLTSA-N
MW520.61 g/mol
LogP5.35
Rot. Bonds8

About N-[[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-4-[(2E)-2-(2-methyl-3-phenylprop-2-enylidene)hydrazinyl]benzamide;sulfuric acid

N-[[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-4-[(2E)-2-(2-methyl-3-phenylprop-2-enylidene)hydrazinyl]benzamide;sulfuric acid (PubChem CID 84582855) has the molecular formula C27H28N4O5S and a molecular weight of 520.61 g/mol. Its IUPAC name is N-[[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-4-[(2E)-2-(2-methyl-3-phenylprop-2-enylidene)hydrazinyl]benzamide;sulfuric acid.

Molecular Properties

Compound NameN-[[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-4-[(2E)-2-(2-methyl-3-phenylprop-2-enylidene)hydrazinyl]benzamide;sulfuric acid
PubChem CID84582855
Molecular FormulaC27H28N4O5S
Molecular Weight520.61 g/mol
Exact Mass520.18
IUPAC NameN-[[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-4-[(2E)-2-(2-methyl-3-phenylprop-2-enylidene)hydrazinyl]benzamide;sulfuric acid
SMILESCC(=Cc1ccccc1)/C=N/Nc1ccc(C(=O)NN=C/C(C)=C\c2ccccc2)cc1.O=S(=O)(O)O
InChIInChI=1S/C27H26N4O.H2O4S/c1-21(17-23-9-5-3-6-10-23)19-28-30-26-15-13-25(14-16-26)27(32)31-29-20-22(2)18-24-11-7-4-8-12-24;1-5(2,3)4/h3-20,30H,1-2H3,(H,31,32);(H2,1,2,3,4)/b21-17?,22-18-,28-19+,29-20?;
InChIKeyTTXBIEUDOPCNQU-FHBMMOLTSA-N
XLogP5.35
TPSA140.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-methyl-N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide
CID 51060496
4-tert-butyl-N-[(2-methyl-3-phenylprop-2-enylidene)amino]benzamide
CID 3833151
N-[[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-4-[(2E)-2-(2-chloro-3-phenylprop-2-enylidene)hydrazinyl]benzamide
CID 84582854
N-[(2-methyl-3-phenylprop-2-enylidene)amino]-4-prop-2-enoxybenzamide
CID 75610197
3-methyl-N-[(2-methyl-3-phenylprop-2-enylidene)amino]benzamide
CID 4175979
N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 6048763
3-bromo-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide
CID 6155802
3,4-dimethoxy-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide
CID 6874229
4-methyl-N-[2-[(2E)-2-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 45054169
2-hydroxy-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide
CID 6898776
2-bromo-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide
CID 5398003
2-fluoro-N-[(2-methyl-3-phenylprop-2-enylidene)amino]benzamide
CID 4996860

Frequently Asked Questions

What is the IUPAC name of N-[[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-4-[(2E)-2-(2-methyl-3-phenylprop-2-enylidene)hydrazinyl]benzamide;sulfuric acid?
The IUPAC name of N-[[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-4-[(2E)-2-(2-methyl-3-phenylprop-2-enylidene)hydrazinyl]benzamide;sulfuric acid (CID 84582855) is N-[[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-4-[(2E)-2-(2-methyl-3-phenylprop-2-enylidene)hydrazinyl]benzamide;sulfuric acid.
What is the SMILES notation for N-[[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-4-[(2E)-2-(2-methyl-3-phenylprop-2-enylidene)hydrazinyl]benzamide;sulfuric acid?
The canonical SMILES for N-[[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-4-[(2E)-2-(2-methyl-3-phenylprop-2-enylidene)hydrazinyl]benzamide;sulfuric acid is CC(=Cc1ccccc1)/C=N/Nc1ccc(C(=O)NN=C/C(C)=C\c2ccccc2)cc1.O=S(=O)(O)O.
What is the InChIKey of N-[[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-4-[(2E)-2-(2-methyl-3-phenylprop-2-enylidene)hydrazinyl]benzamide;sulfuric acid?
The InChIKey is TTXBIEUDOPCNQU-FHBMMOLTSA-N. The full InChI is InChI=1S/C27H26N4O.H2O4S/c1-21(17-23-9-5-3-6-10-23)19-28-30-26-15-13-25(14-16-26)27(32)31-29-20-22(2)18-24-11-7-4-8-12-24;1-5(2,3)4/h3-20,30H,1-2H3,(H,31,32);(H2,1,2,3,4)/b21-17?,22-18-,28-19+,29-20?;.
What are the key properties of N-[[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-4-[(2E)-2-(2-methyl-3-phenylprop-2-enylidene)hydrazinyl]benzamide;sulfuric acid?
N-[[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-4-[(2E)-2-(2-methyl-3-phenylprop-2-enylidene)hydrazinyl]benzamide;sulfuric acid has a molecular weight of 520.61 g/mol, XLogP of 5.35, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-4-[(2E)-2-(2-methyl-3-phenylprop-2-enylidene)hydrazinyl]benzamide;sulfuric acid is sourced from PubChem (CID 84582855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).