1-[amino-(4-methylanilino)methylidene]-2-[11-(4-chlorophenyl)-8,10-diiminoundecyl]guanidine

C26H36ClN7 — CID 146986498

IUPAC1-[amino-(4-methylanilino)methylidene]-2-[11-(4-chlorophenyl)-8,10-diiminoundecyl]guanidine
SMILES[H]/N=C(/CCCCCCC/N=C(\N)N=C(N)Nc1ccc(C)cc1)C/C(Cc1ccc(Cl)cc1)=N/[H]
InChIInChI=1S/C26H36ClN7/c1-19-8-14-24(15-9-19)33-26(31)34-25(30)32-16-6-4-2-3-5-7-22(28)18-23(29)17-20-10-12-21(27)13-11-20/h8-15,28-29H,2-7,16-18H2,1H3,(H5,30,31,32,33,34)/b28-22-,29-23+
InChIKeyAPIYGJWDJBFXEF-XWFWGDPBSA-N
MW482.08 g/mol
LogP5.70
Rot. Bonds13

About 1-[amino-(4-methylanilino)methylidene]-2-[11-(4-chlorophenyl)-8,10-diiminoundecyl]guanidine

1-[amino-(4-methylanilino)methylidene]-2-[11-(4-chlorophenyl)-8,10-diiminoundecyl]guanidine (PubChem CID 146986498) has the molecular formula C26H36ClN7 and a molecular weight of 482.08 g/mol. Its IUPAC name is 1-[amino-(4-methylanilino)methylidene]-2-[11-(4-chlorophenyl)-8,10-diiminoundecyl]guanidine.

Molecular Properties

Compound Name1-[amino-(4-methylanilino)methylidene]-2-[11-(4-chlorophenyl)-8,10-diiminoundecyl]guanidine
PubChem CID146986498
Molecular FormulaC26H36ClN7
Molecular Weight482.08 g/mol
Exact Mass481.27
IUPAC Name1-[amino-(4-methylanilino)methylidene]-2-[11-(4-chlorophenyl)-8,10-diiminoundecyl]guanidine
SMILES[H]/N=C(/CCCCCCC/N=C(\N)N=C(N)Nc1ccc(C)cc1)C/C(Cc1ccc(Cl)cc1)=N/[H]
InChIInChI=1S/C26H36ClN7/c1-19-8-14-24(15-9-19)33-26(31)34-25(30)32-16-6-4-2-3-5-7-22(28)18-23(29)17-20-10-12-21(27)13-11-20/h8-15,28-29H,2-7,16-18H2,1H3,(H5,30,31,32,33,34)/b28-22-,29-23+
InChIKeyAPIYGJWDJBFXEF-XWFWGDPBSA-N
XLogP5.70
TPSA136.49 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.08
LogP ≤ 55.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine dichloride
CID 85066607
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;prop-1-ene
CID 70280608
(1E)-1-[amino-(4-chloroanilino)methylidene]-2-hexylguanidine;hydrochloride
CID 45260161
2-[6-[[amino-[[N'-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine
CID 125287601
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;phosphoric acid
CID 70657598
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;formaldehyde;urea
CID 174805823
(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis(octadecanoic acid)
CID 11983228
(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis(hexadecanoic acid)
CID 24820965
2-[2-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]ethyl]-1-[amino-(4-chloroanilino)methylidene]guanidine
CID 70500438
1-[amino-(4-chloroanilino)methylidene]-2-(3-hydroxypropyl)guanidine
CID 70648810
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;fluorophosphonic acid
CID 173070773
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-chloroacetamide;4-chlorophenol
CID 174647774

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(4-methylanilino)methylidene]-2-[11-(4-chlorophenyl)-8,10-diiminoundecyl]guanidine?
The IUPAC name of 1-[amino-(4-methylanilino)methylidene]-2-[11-(4-chlorophenyl)-8,10-diiminoundecyl]guanidine (CID 146986498) is 1-[amino-(4-methylanilino)methylidene]-2-[11-(4-chlorophenyl)-8,10-diiminoundecyl]guanidine.
What is the SMILES notation for 1-[amino-(4-methylanilino)methylidene]-2-[11-(4-chlorophenyl)-8,10-diiminoundecyl]guanidine?
The canonical SMILES for 1-[amino-(4-methylanilino)methylidene]-2-[11-(4-chlorophenyl)-8,10-diiminoundecyl]guanidine is [H]/N=C(/CCCCCCC/N=C(\N)N=C(N)Nc1ccc(C)cc1)C/C(Cc1ccc(Cl)cc1)=N/[H].
What is the InChIKey of 1-[amino-(4-methylanilino)methylidene]-2-[11-(4-chlorophenyl)-8,10-diiminoundecyl]guanidine?
The InChIKey is APIYGJWDJBFXEF-XWFWGDPBSA-N. The full InChI is InChI=1S/C26H36ClN7/c1-19-8-14-24(15-9-19)33-26(31)34-25(30)32-16-6-4-2-3-5-7-22(28)18-23(29)17-20-10-12-21(27)13-11-20/h8-15,28-29H,2-7,16-18H2,1H3,(H5,30,31,32,33,34)/b28-22-,29-23+.
What are the key properties of 1-[amino-(4-methylanilino)methylidene]-2-[11-(4-chlorophenyl)-8,10-diiminoundecyl]guanidine?
1-[amino-(4-methylanilino)methylidene]-2-[11-(4-chlorophenyl)-8,10-diiminoundecyl]guanidine has a molecular weight of 482.08 g/mol, XLogP of 5.70, 13 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(4-methylanilino)methylidene]-2-[11-(4-chlorophenyl)-8,10-diiminoundecyl]guanidine is sourced from PubChem (CID 146986498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).