[amino-[(Z)-aminodiazenyl]methylidene]-[4-[(N-[N'-[3-bromo-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]azanium

C30H30BrF3N9O+ — CID 142253931

About [amino-[(Z)-aminodiazenyl]methylidene]-[4-[(N-[N'-[3-bromo-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]azanium

[amino-[(Z)-aminodiazenyl]methylidene]-[4-[(N-[N'-[3-bromo-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]azanium (PubChem CID 142253931) has the molecular formula C30H30BrF3N9O+ and a molecular weight of 669.53 g/mol. Its IUPAC name is [amino-[(Z)-aminodiazenyl]methylidene]-[4-[(N-[N'-[3-bromo-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]azanium.

Molecular Properties

• Compound Name: [amino-[(Z)-aminodiazenyl]methylidene]-[4-[(N-[N'-[3-bromo-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]azanium
• PubChem CID: 142253931
• Molecular Formula: C30H30BrF3N9O+
• Molecular Weight: 669.53 g/mol
• Exact Mass: 668.17
• IUPAC Name: [amino-[(Z)-aminodiazenyl]methylidene]-[4-[(N-[N'-[3-bromo-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]azanium
• SMILES: N#CN/C(=N\c1cc(Br)cc(C(F)(F)F)c1)N(Cc1ccc(C(=O)/[NH+]=C(N)\N=N/N)cc1)c1ccc(C2CCCCC2)cc1
• InChI: InChI=1S/C30H29BrF3N9O/c31-24-14-23(30(32,33)34)15-25(16-24)39-29(38-18-35)43(26-12-10-21(11-13-26)20-4-2-1-3-5-20)17-19-6-8-22(9-7-19)27(44)40-28(36)41-42-37/h6-16,20H,1-5,17H2,(H,38,39)(H4,36,37,40,41,44)/p+1
• InChIKey: NXTDUBSZJHVJBZ-UHFFFAOYSA-O
• XLogP: 5.14
• TPSA: 159.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.53
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [amino-[(Z)-aminodiazenyl]methylidene]-[4-[(N-[N'-[3-bromo-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]azanium?

The IUPAC name of [amino-[(Z)-aminodiazenyl]methylidene]-[4-[(N-[N'-[3-bromo-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]azanium (CID 142253931) is [amino-[(Z)-aminodiazenyl]methylidene]-[4-[(N-[N'-[3-bromo-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]azanium.

What is the SMILES notation for [amino-[(Z)-aminodiazenyl]methylidene]-[4-[(N-[N'-[3-bromo-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]azanium?

The canonical SMILES for [amino-[(Z)-aminodiazenyl]methylidene]-[4-[(N-[N'-[3-bromo-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]azanium is N#CN/C(=N\c1cc(Br)cc(C(F)(F)F)c1)N(Cc1ccc(C(=O)/[NH+]=C(N)\N=N/N)cc1)c1ccc(C2CCCCC2)cc1.

What is the InChIKey of [amino-[(Z)-aminodiazenyl]methylidene]-[4-[(N-[N'-[3-bromo-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]azanium?

The InChIKey is NXTDUBSZJHVJBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H29BrF3N9O/c31-24-14-23(30(32,33)34)15-25(16-24)39-29(38-18-35)43(26-12-10-21(11-13-26)20-4-2-1-3-5-20)17-19-6-8-22(9-7-19)27(44)40-28(36)41-42-37/h6-16,20H,1-5,17H2,(H,38,39)(H4,36,37,40,41,44)/p+1.

What are the key properties of [amino-[(Z)-aminodiazenyl]methylidene]-[4-[(N-[N'-[3-bromo-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]azanium?

[amino-[(Z)-aminodiazenyl]methylidene]-[4-[(N-[N'-[3-bromo-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]azanium has a molecular weight of 669.53 g/mol, XLogP of 5.14, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [amino-[(Z)-aminodiazenyl]methylidene]-[4-[(N-[N'-[3-bromo-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]azanium is sourced from PubChem (CID 142253931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).