[N'-[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium

C28H29Br2N6O2+ — CID 142027395

About [N'-[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium

[N'-[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium (PubChem CID 142027395) has the molecular formula C28H29Br2N6O2+ and a molecular weight of 641.39 g/mol. Its IUPAC name is [N'-[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium.

Molecular Properties

• Compound Name: [N'-[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium
• PubChem CID: 142027395
• Molecular Formula: C28H29Br2N6O2+
• Molecular Weight: 641.39 g/mol
• Exact Mass: 639.07
• IUPAC Name: [N'-[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium
• SMILES: N/C(N=[NH2+])=N/C(=O)c1ccc(CN(C(=O)Nc2cc(Br)cc(Br)c2)c2ccc(C3CCCCC3)cc2)cc1
• InChI: InChI=1S/C28H28Br2N6O2/c29-22-14-23(30)16-24(15-22)33-28(38)36(25-12-10-20(11-13-25)19-4-2-1-3-5-19)17-18-6-8-21(9-7-18)26(37)34-27(31)35-32/h6-16,19,32H,1-5,17H2,(H,33,38)(H2,31,34,37)/p+1
• InChIKey: JXVSSQALEZVLGL-UHFFFAOYSA-O
• XLogP: 6.16
• TPSA: 125.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.39
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 [N'-[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium?

The IUPAC name of [N'-[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium (CID 142027395) is [N'-[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium.

What is the SMILES notation for [N'-[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium?

The canonical SMILES for [N'-[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium is N/C(N=[NH2+])=N/C(=O)c1ccc(CN(C(=O)Nc2cc(Br)cc(Br)c2)c2ccc(C3CCCCC3)cc2)cc1.

What is the InChIKey of [N'-[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium?

The InChIKey is JXVSSQALEZVLGL-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H28Br2N6O2/c29-22-14-23(30)16-24(15-22)33-28(38)36(25-12-10-20(11-13-25)19-4-2-1-3-5-19)17-18-6-8-21(9-7-18)26(37)34-27(31)35-32/h6-16,19,32H,1-5,17H2,(H,33,38)(H2,31,34,37)/p+1.

What are the key properties of [N'-[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium?

[N'-[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium has a molecular weight of 641.39 g/mol, XLogP of 6.16, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [N'-[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium is sourced from PubChem (CID 142027395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).