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

C42H34N8 — CID 4636500

IUPACN'-(4-methylphenyl)-N-[[4-[[[N-(4-methylphenyl)-C-quinolin-2-ylcarbonimidoyl]hydrazinylidene]methyl]phenyl]methylideneamino]quinoline-2-carboximidamide
SMILESCc1ccc(/N=C(\NN=Cc2ccc(C=NN/C(=N/c3ccc(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
LogP8.80
Rot. Bonds8

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

N'-(4-methylphenyl)-N-[[4-[[[N-(4-methylphenyl)-C-quinolin-2-ylcarbonimidoyl]hydrazinylidene]methyl]phenyl]methylideneamino]quinoline-2-carboximidamide (PubChem CID 4636500) has the molecular formula C42H34N8 and a molecular weight of 650.79 g/mol. Its IUPAC name is N'-(4-methylphenyl)-N-[[4-[[[N-(4-methylphenyl)-C-quinolin-2-ylcarbonimidoyl]hydrazinylidene]methyl]phenyl]methylideneamino]quinoline-2-carboximidamide.

Molecular Properties

Compound NameN'-(4-methylphenyl)-N-[[4-[[[N-(4-methylphenyl)-C-quinolin-2-ylcarbonimidoyl]hydrazinylidene]methyl]phenyl]methylideneamino]quinoline-2-carboximidamide
PubChem CID4636500
Molecular FormulaC42H34N8
Molecular Weight650.79 g/mol
Exact Mass650.29
IUPAC NameN'-(4-methylphenyl)-N-[[4-[[[N-(4-methylphenyl)-C-quinolin-2-ylcarbonimidoyl]hydrazinylidene]methyl]phenyl]methylideneamino]quinoline-2-carboximidamide
SMILESCc1ccc(/N=C(\NN=Cc2ccc(C=NN/C(=N/c3ccc(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
XLogP8.80
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 ≤ 58.80
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-[(2-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)quinoline-2-carboximidamide
CID 4711094
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide
CID 5120682
N'-[[4-[[[(4-methylanilino)-quinolin-2-ylmethylidene]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide
CID 135521752
N'-(2,6-dibromo-4-methylphenyl)-N-[(4-methoxyphenyl)methylideneamino]quinoline-2-carboximidamide
CID 4659168
N-[(4-hydroxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide
CID 5230869
N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide
CID 5120507
N'-(2,6-dibromo-4-methylphenyl)-N-[[4-(3-methylbutoxy)phenyl]methylideneamino]quinoline-2-carboximidamide
CID 5231016
N-[(E)-(4-butoxyphenyl)methylideneamino]-N'-(2-methoxyphenyl)quinoline-2-carboximidamide
CID 19260403
N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide
CID 5120502
N-[(E)-pyridin-4-ylmethylideneamino]quinoline-2-carboxamide
CID 6906634
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide
CID 135785158
N'-(2,6-dibromo-4-methylphenyl)-N-[(2-methoxyphenyl)methylideneamino]quinoline-2-carboximidamide
CID 5231010

Frequently Asked Questions

What is the IUPAC name of N'-(4-methylphenyl)-N-[[4-[[[N-(4-methylphenyl)-C-quinolin-2-ylcarbonimidoyl]hydrazinylidene]methyl]phenyl]methylideneamino]quinoline-2-carboximidamide?
The IUPAC name of N'-(4-methylphenyl)-N-[[4-[[[N-(4-methylphenyl)-C-quinolin-2-ylcarbonimidoyl]hydrazinylidene]methyl]phenyl]methylideneamino]quinoline-2-carboximidamide (CID 4636500) is N'-(4-methylphenyl)-N-[[4-[[[N-(4-methylphenyl)-C-quinolin-2-ylcarbonimidoyl]hydrazinylidene]methyl]phenyl]methylideneamino]quinoline-2-carboximidamide.
What is the SMILES notation for N'-(4-methylphenyl)-N-[[4-[[[N-(4-methylphenyl)-C-quinolin-2-ylcarbonimidoyl]hydrazinylidene]methyl]phenyl]methylideneamino]quinoline-2-carboximidamide?
The canonical SMILES for N'-(4-methylphenyl)-N-[[4-[[[N-(4-methylphenyl)-C-quinolin-2-ylcarbonimidoyl]hydrazinylidene]methyl]phenyl]methylideneamino]quinoline-2-carboximidamide is Cc1ccc(/N=C(\NN=Cc2ccc(C=NN/C(=N/c3ccc(C)cc3)c3ccc4ccccc4n3)cc2)c2ccc3ccccc3n2)cc1.
What is the InChIKey of N'-(4-methylphenyl)-N-[[4-[[[N-(4-methylphenyl)-C-quinolin-2-ylcarbonimidoyl]hydrazinylidene]methyl]phenyl]methylideneamino]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-methylphenyl)-N-[[4-[[[N-(4-methylphenyl)-C-quinolin-2-ylcarbonimidoyl]hydrazinylidene]methyl]phenyl]methylideneamino]quinoline-2-carboximidamide?
N'-(4-methylphenyl)-N-[[4-[[[N-(4-methylphenyl)-C-quinolin-2-ylcarbonimidoyl]hydrazinylidene]methyl]phenyl]methylideneamino]quinoline-2-carboximidamide has a molecular weight of 650.79 g/mol, XLogP of 8.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylphenyl)-N-[[4-[[[N-(4-methylphenyl)-C-quinolin-2-ylcarbonimidoyl]hydrazinylidene]methyl]phenyl]methylideneamino]quinoline-2-carboximidamide is sourced from PubChem (CID 4636500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).