N'-[[4-[[[(4-methylanilino)-quinolin-2-ylmethylidene]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide

C42H34N8 — CID 135521752

IUPACN'-[[4-[[[(4-methylanilino)-quinolin-2-ylmethylidene]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide
SMILESCc1ccc(NC(=NN=Cc2ccc(C=NN=C(Nc3ccc(C)cc3)c3ccc4ccccc4n3)cc2)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C42H34N8/c1-29-11-21-35(22-12-29)45-41(39-25-19-33-7-3-5-9-37(33)47-39)49-43-27-31-15-17-32(18-16-31)28-44-50-42(46-36-23-13-30(2)14-24-36)40-26-20-34-8-4-6-10-38(34)48-40/h3-28H,1-2H3,(H,45,49)(H,46,50)
InChIKeyVKOBNOIOAUWAGW-UHFFFAOYSA-N
MW650.79 g/mol
LogP9.19
Rot. Bonds8

About N'-[[4-[[[(4-methylanilino)-quinolin-2-ylmethylidene]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide

N'-[[4-[[[(4-methylanilino)-quinolin-2-ylmethylidene]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide (PubChem CID 135521752) has the molecular formula C42H34N8 and a molecular weight of 650.79 g/mol. Its IUPAC name is N'-[[4-[[[(4-methylanilino)-quinolin-2-ylmethylidene]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide.

Molecular Properties

Compound NameN'-[[4-[[[(4-methylanilino)-quinolin-2-ylmethylidene]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide
PubChem CID135521752
Molecular FormulaC42H34N8
Molecular Weight650.79 g/mol
Exact Mass650.29
IUPAC NameN'-[[4-[[[(4-methylanilino)-quinolin-2-ylmethylidene]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide
SMILESCc1ccc(NC(=NN=Cc2ccc(C=NN=C(Nc3ccc(C)cc3)c3ccc4ccccc4n3)cc2)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C42H34N8/c1-29-11-21-35(22-12-29)45-41(39-25-19-33-7-3-5-9-37(33)47-39)49-43-27-31-15-17-32(18-16-31)28-44-50-42(46-36-23-13-30(2)14-24-36)40-26-20-34-8-4-6-10-38(34)48-40/h3-28H,1-2H3,(H,45,49)(H,46,50)
InChIKeyVKOBNOIOAUWAGW-UHFFFAOYSA-N
XLogP9.19
TPSA99.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.79
LogP ≤ 59.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide
CID 135602467
N'-(4-methylphenyl)-N-[[4-[[[N-(4-methylphenyl)-C-quinolin-2-ylcarbonimidoyl]hydrazinylidene]methyl]phenyl]methylideneamino]quinoline-2-carboximidamide
CID 4636500
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
CID 7812557
N'-(2,6-dibromo-4-methylphenyl)-N-[(4-methoxyphenyl)methylideneamino]quinoline-2-carboximidamide
CID 4659168
N-[(E)-pyridin-4-ylmethylideneamino]quinoline-2-carboxamide
CID 6906634
N-[(2-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)quinoline-2-carboximidamide
CID 4711094
N-(4-bromophenyl)quinoline-2-carboxamide
CID 5112006
N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]quinoline-2-carboxamide
CID 3647905
4-methyl-N-(4-methylphenyl)-N-(2-phenyl-1-quinolin-2-ylethenyl)aniline
CID 67702981
1-N',2-N'-bis[(Z)-(4-methylphenyl)methylideneamino]ethanediimidamide
CID 171376890
N-[(1R)-1-[4-(carbamoylamino)phenyl]ethyl]quinoline-2-carboxamide
CID 94066121
N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]quinoline-2-carboxamide
CID 7532386

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[[[(4-methylanilino)-quinolin-2-ylmethylidene]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide?
The IUPAC name of N'-[[4-[[[(4-methylanilino)-quinolin-2-ylmethylidene]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide (CID 135521752) is N'-[[4-[[[(4-methylanilino)-quinolin-2-ylmethylidene]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide.
What is the SMILES notation for N'-[[4-[[[(4-methylanilino)-quinolin-2-ylmethylidene]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide?
The canonical SMILES for N'-[[4-[[[(4-methylanilino)-quinolin-2-ylmethylidene]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide is Cc1ccc(NC(=NN=Cc2ccc(C=NN=C(Nc3ccc(C)cc3)c3ccc4ccccc4n3)cc2)c2ccc3ccccc3n2)cc1.
What is the InChIKey of N'-[[4-[[[(4-methylanilino)-quinolin-2-ylmethylidene]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide?
The InChIKey is VKOBNOIOAUWAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N8/c1-29-11-21-35(22-12-29)45-41(39-25-19-33-7-3-5-9-37(33)47-39)49-43-27-31-15-17-32(18-16-31)28-44-50-42(46-36-23-13-30(2)14-24-36)40-26-20-34-8-4-6-10-38(34)48-40/h3-28H,1-2H3,(H,45,49)(H,46,50).
What are the key properties of N'-[[4-[[[(4-methylanilino)-quinolin-2-ylmethylidene]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide?
N'-[[4-[[[(4-methylanilino)-quinolin-2-ylmethylidene]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide has a molecular weight of 650.79 g/mol, XLogP of 9.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[[[(4-methylanilino)-quinolin-2-ylmethylidene]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide is sourced from PubChem (CID 135521752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).