(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis(hexadecanoic acid)

C54H94Cl2N10O4 — CID 24820965

About (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis(hexadecanoic acid)

(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis(hexadecanoic acid) (PubChem CID 24820965) has the molecular formula C54H94Cl2N10O4 and a molecular weight of 1018.32 g/mol. Its IUPAC name is (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis(hexadecanoic acid).

Molecular Properties

• Compound Name: (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis(hexadecanoic acid)
• PubChem CID: 24820965
• Molecular Formula: C54H94Cl2N10O4
• Molecular Weight: 1018.32 g/mol
• Exact Mass: 1016.68
• IUPAC Name: (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis(hexadecanoic acid)
• SMILES: CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.NC(=N\CCCCCC/N=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C22H30Cl2N10.2C16H32O2/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*2-15H2,1H3,(H,17,18)
• InChIKey: PDNIQYDFUXWKHV-UHFFFAOYSA-N
• XLogP: 14.44
• TPSA: 252.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 4
• Rotatable Bonds: 37
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.32
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis(hexadecanoic acid)?

The IUPAC name of (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis(hexadecanoic acid) (CID 24820965) is (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis(hexadecanoic acid).

What is the SMILES notation for (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis(hexadecanoic acid)?

The canonical SMILES for (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis(hexadecanoic acid) is CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.NC(=N\CCCCCC/N=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1.

What is the InChIKey of (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis(hexadecanoic acid)?

The InChIKey is PDNIQYDFUXWKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2N10.2C16H32O2/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*2-15H2,1H3,(H,17,18).

What are the key properties of (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis(hexadecanoic acid)?

(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis(hexadecanoic acid) has a molecular weight of 1018.32 g/mol, XLogP of 14.44, 37 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis(hexadecanoic acid) is sourced from PubChem (CID 24820965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).