2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-chloroacetamide;4-chlorophenol

C30H39Cl4N11O2 — CID 174647774

IUPAC2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-chloroacetamide;4-chlorophenol
SMILESNC(=N/C(N)=N/CCCCCC/N=C(\N)N=C(N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1.NC(=O)CCl.Oc1ccc(Cl)cc1
InChIInChI=1S/C22H30Cl2N10.C6H5ClO.C2H4ClNO/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;7-5-1-3-6(8)4-2-5;3-1-2(4)5/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);1-4,8H;1H2,(H2,4,5)
InChIKeyANPCFEHHGNCUAJ-UHFFFAOYSA-N
MW727.53 g/mol
LogP5.09
Rot. Bonds10

About 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-chloroacetamide;4-chlorophenol

2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-chloroacetamide;4-chlorophenol (PubChem CID 174647774) has the molecular formula C30H39Cl4N11O2 and a molecular weight of 727.53 g/mol. Its IUPAC name is 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-chloroacetamide;4-chlorophenol.

Molecular Properties

Compound Name2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-chloroacetamide;4-chlorophenol
PubChem CID174647774
Molecular FormulaC30H39Cl4N11O2
Molecular Weight727.53 g/mol
Exact Mass725.20
IUPAC Name2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-chloroacetamide;4-chlorophenol
SMILESNC(=N/C(N)=N/CCCCCC/N=C(\N)N=C(N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1.NC(=O)CCl.Oc1ccc(Cl)cc1
InChIInChI=1S/C22H30Cl2N10.C6H5ClO.C2H4ClNO/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;7-5-1-3-6(8)4-2-5;3-1-2(4)5/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);1-4,8H;1H2,(H2,4,5)
InChIKeyANPCFEHHGNCUAJ-UHFFFAOYSA-N
XLogP5.09
TPSA240.90 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.53
LogP ≤ 55.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-chloroacetamide;4-chlorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-chloroacetamide;4-chlorophenol?
The IUPAC name of 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-chloroacetamide;4-chlorophenol (CID 174647774) is 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-chloroacetamide;4-chlorophenol.
What is the SMILES notation for 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-chloroacetamide;4-chlorophenol?
The canonical SMILES for 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-chloroacetamide;4-chlorophenol is NC(=N/C(N)=N/CCCCCC/N=C(\N)N=C(N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1.NC(=O)CCl.Oc1ccc(Cl)cc1.
What is the InChIKey of 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-chloroacetamide;4-chlorophenol?
The InChIKey is ANPCFEHHGNCUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2N10.C6H5ClO.C2H4ClNO/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;7-5-1-3-6(8)4-2-5;3-1-2(4)5/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);1-4,8H;1H2,(H2,4,5).
What are the key properties of 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-chloroacetamide;4-chlorophenol?
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-chloroacetamide;4-chlorophenol has a molecular weight of 727.53 g/mol, XLogP of 5.09, 10 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-chloroacetamide;4-chlorophenol is sourced from PubChem (CID 174647774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).