[(4-chlorophenyl)methylideneamino]-[N-[(3-chlorophenyl)methylideneamino]-N'-[(4-chlorophenyl)methylideneamino]carbamimidoyl]azanium iodide

C22H18Cl3IN6 — CID 73449227

IUPAC[(4-chlorophenyl)methylideneamino]-[N-[(3-chlorophenyl)methylideneamino]-N'-[(4-chlorophenyl)methylideneamino]carbamimidoyl]azanium iodide
SMILESClc1ccc(C=NN=C(NN=Cc2cccc(Cl)c2)[NH2+]N=Cc2ccc(Cl)cc2)cc1.[I-]
InChIInChI=1S/C22H17Cl3N6.HI/c23-19-8-4-16(5-9-19)13-26-29-22(30-27-14-17-6-10-20(24)11-7-17)31-28-15-18-2-1-3-21(25)12-18;/h1-15H,(H2,29,30,31);1H
InChIKeyIMSXQAXMFIBOPO-UHFFFAOYSA-N
MW599.69 g/mol
LogP1.56
Rot. Bonds6

About [(4-chlorophenyl)methylideneamino]-[N-[(3-chlorophenyl)methylideneamino]-N'-[(4-chlorophenyl)methylideneamino]carbamimidoyl]azanium iodide

[(4-chlorophenyl)methylideneamino]-[N-[(3-chlorophenyl)methylideneamino]-N'-[(4-chlorophenyl)methylideneamino]carbamimidoyl]azanium iodide (PubChem CID 73449227) has the molecular formula C22H18Cl3IN6 and a molecular weight of 599.69 g/mol. Its IUPAC name is [(4-chlorophenyl)methylideneamino]-[N-[(3-chlorophenyl)methylideneamino]-N'-[(4-chlorophenyl)methylideneamino]carbamimidoyl]azanium iodide.

Molecular Properties

Compound Name[(4-chlorophenyl)methylideneamino]-[N-[(3-chlorophenyl)methylideneamino]-N'-[(4-chlorophenyl)methylideneamino]carbamimidoyl]azanium iodide
PubChem CID73449227
Molecular FormulaC22H18Cl3IN6
Molecular Weight599.69 g/mol
Exact Mass597.97
IUPAC Name[(4-chlorophenyl)methylideneamino]-[N-[(3-chlorophenyl)methylideneamino]-N'-[(4-chlorophenyl)methylideneamino]carbamimidoyl]azanium iodide
SMILESClc1ccc(C=NN=C(NN=Cc2cccc(Cl)c2)[NH2+]N=Cc2ccc(Cl)cc2)cc1.[I-]
InChIInChI=1S/C22H17Cl3N6.HI/c23-19-8-4-16(5-9-19)13-26-29-22(30-27-14-17-6-10-20(24)11-7-17)31-28-15-18-2-1-3-21(25)12-18;/h1-15H,(H2,29,30,31);1H
InChIKeyIMSXQAXMFIBOPO-UHFFFAOYSA-N
XLogP1.56
TPSA78.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.69
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4-fluorophenyl)methylideneamino]-[N-[(3-fluorophenyl)methylideneamino]-N'-[(4-fluorophenyl)methylideneamino]carbamimidoyl]azanium iodide
CID 73449225
1-[(4-chlorophenyl)methylideneamino]-2-[(E)-(4-chlorophenyl)methylideneamino]guanidine
CID 137091125
N-[N,N'-bis[(3-chlorophenyl)methylideneamino]carbamimidoyl]benzamide
CID 152756713
1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine;hydrochloride
CID 172915818
N,N'-bis[(3-chlorophenyl)methylideneamino]propanediamide
CID 3386676
1,2-bis[(Z)-(4-chlorophenyl)methylideneamino]guanidine;hydrochloride
CID 68813768
[(E)-(4-chlorophenyl)methylideneamino]-[(E)-N-[(E)-(4-chlorophenyl)methylideneamino]-C-methylsulfanylcarbonimidoyl]azanium iodide
CID 18528903
2-chloro-N-[(3-chlorophenyl)methylideneamino]benzamide
CID 689911
2-N,6-N-bis[(E)-(3-chlorophenyl)methylideneamino]pyridine-2,6-dicarboxamide
CID 171981138
methyl N-[(3-chlorophenyl)methylideneamino]carbamate
CID 909415
N-[(E)-(3-chlorophenyl)methylideneamino]-4-[(4-chlorophenyl)sulfonylamino]benzamide
CID 51060542
1-(3-chlorophenyl)-3-[(4-chlorophenyl)methylideneamino]thiourea
CID 3813844

Frequently Asked Questions

What is the IUPAC name of [(4-chlorophenyl)methylideneamino]-[N-[(3-chlorophenyl)methylideneamino]-N'-[(4-chlorophenyl)methylideneamino]carbamimidoyl]azanium iodide?
The IUPAC name of [(4-chlorophenyl)methylideneamino]-[N-[(3-chlorophenyl)methylideneamino]-N'-[(4-chlorophenyl)methylideneamino]carbamimidoyl]azanium iodide (CID 73449227) is [(4-chlorophenyl)methylideneamino]-[N-[(3-chlorophenyl)methylideneamino]-N'-[(4-chlorophenyl)methylideneamino]carbamimidoyl]azanium iodide.
What is the SMILES notation for [(4-chlorophenyl)methylideneamino]-[N-[(3-chlorophenyl)methylideneamino]-N'-[(4-chlorophenyl)methylideneamino]carbamimidoyl]azanium iodide?
The canonical SMILES for [(4-chlorophenyl)methylideneamino]-[N-[(3-chlorophenyl)methylideneamino]-N'-[(4-chlorophenyl)methylideneamino]carbamimidoyl]azanium iodide is Clc1ccc(C=NN=C(NN=Cc2cccc(Cl)c2)[NH2+]N=Cc2ccc(Cl)cc2)cc1.[I-].
What is the InChIKey of [(4-chlorophenyl)methylideneamino]-[N-[(3-chlorophenyl)methylideneamino]-N'-[(4-chlorophenyl)methylideneamino]carbamimidoyl]azanium iodide?
The InChIKey is IMSXQAXMFIBOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3N6.HI/c23-19-8-4-16(5-9-19)13-26-29-22(30-27-14-17-6-10-20(24)11-7-17)31-28-15-18-2-1-3-21(25)12-18;/h1-15H,(H2,29,30,31);1H.
What are the key properties of [(4-chlorophenyl)methylideneamino]-[N-[(3-chlorophenyl)methylideneamino]-N'-[(4-chlorophenyl)methylideneamino]carbamimidoyl]azanium iodide?
[(4-chlorophenyl)methylideneamino]-[N-[(3-chlorophenyl)methylideneamino]-N'-[(4-chlorophenyl)methylideneamino]carbamimidoyl]azanium iodide has a molecular weight of 599.69 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chlorophenyl)methylideneamino]-[N-[(3-chlorophenyl)methylideneamino]-N'-[(4-chlorophenyl)methylideneamino]carbamimidoyl]azanium iodide is sourced from PubChem (CID 73449227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).