[amino-[(Z)-aminodiazenyl]methylidene]-[4-[[4-(cyclohexen-1-yl)-N-[(2-methylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]azanium

C30H34N7O2+ — CID 142027566

About [amino-[(Z)-aminodiazenyl]methylidene]-[4-[[4-(cyclohexen-1-yl)-N-[(2-methylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]azanium

[amino-[(Z)-aminodiazenyl]methylidene]-[4-[[4-(cyclohexen-1-yl)-N-[(2-methylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]azanium (PubChem CID 142027566) has the molecular formula C30H34N7O2+ and a molecular weight of 524.65 g/mol. Its IUPAC name is [amino-[(Z)-aminodiazenyl]methylidene]-[4-[[4-(cyclohexen-1-yl)-N-[(2-methylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]azanium.

Molecular Properties

• Compound Name: [amino-[(Z)-aminodiazenyl]methylidene]-[4-[[4-(cyclohexen-1-yl)-N-[(2-methylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]azanium
• PubChem CID: 142027566
• Molecular Formula: C30H34N7O2+
• Molecular Weight: 524.65 g/mol
• Exact Mass: 524.28
• IUPAC Name: [amino-[(Z)-aminodiazenyl]methylidene]-[4-[[4-(cyclohexen-1-yl)-N-[(2-methylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]azanium
• SMILES: Cc1ccccc1CNC(=O)N(Cc1ccc(C(=O)/[NH+]=C(N)\N=N/N)cc1)c1ccc(C2=CCCCC2)cc1
• InChI: InChI=1S/C30H33N7O2/c1-21-7-5-6-10-26(21)19-33-30(39)37(27-17-15-24(16-18-27)23-8-3-2-4-9-23)20-22-11-13-25(14-12-22)28(38)34-29(31)35-36-32/h5-8,10-18H,2-4,9,19-20H2,1H3,(H,33,39)(H4,31,32,34,35,38)/p+1
• InChIKey: JCHAVHNFXKUPNG-UHFFFAOYSA-O
• XLogP: 3.73
• TPSA: 140.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.65
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [amino-[(Z)-aminodiazenyl]methylidene]-[4-[[4-(cyclohexen-1-yl)-N-[(2-methylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]azanium?

The IUPAC name of [amino-[(Z)-aminodiazenyl]methylidene]-[4-[[4-(cyclohexen-1-yl)-N-[(2-methylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]azanium (CID 142027566) is [amino-[(Z)-aminodiazenyl]methylidene]-[4-[[4-(cyclohexen-1-yl)-N-[(2-methylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]azanium.

What is the SMILES notation for [amino-[(Z)-aminodiazenyl]methylidene]-[4-[[4-(cyclohexen-1-yl)-N-[(2-methylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]azanium?

The canonical SMILES for [amino-[(Z)-aminodiazenyl]methylidene]-[4-[[4-(cyclohexen-1-yl)-N-[(2-methylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]azanium is Cc1ccccc1CNC(=O)N(Cc1ccc(C(=O)/[NH+]=C(N)\N=N/N)cc1)c1ccc(C2=CCCCC2)cc1.

What is the InChIKey of [amino-[(Z)-aminodiazenyl]methylidene]-[4-[[4-(cyclohexen-1-yl)-N-[(2-methylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]azanium?

The InChIKey is JCHAVHNFXKUPNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H33N7O2/c1-21-7-5-6-10-26(21)19-33-30(39)37(27-17-15-24(16-18-27)23-8-3-2-4-9-23)20-22-11-13-25(14-12-22)28(38)34-29(31)35-36-32/h5-8,10-18H,2-4,9,19-20H2,1H3,(H,33,39)(H4,31,32,34,35,38)/p+1.

What are the key properties of [amino-[(Z)-aminodiazenyl]methylidene]-[4-[[4-(cyclohexen-1-yl)-N-[(2-methylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]azanium?

[amino-[(Z)-aminodiazenyl]methylidene]-[4-[[4-(cyclohexen-1-yl)-N-[(2-methylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]azanium has a molecular weight of 524.65 g/mol, XLogP of 3.73, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [amino-[(Z)-aminodiazenyl]methylidene]-[4-[[4-(cyclohexen-1-yl)-N-[(2-methylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]azanium is sourced from PubChem (CID 142027566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).