2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;azane;methyl hydrogen sulfate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)

C35H61Cl2N11O18S — CID 173248123

About 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;azane;methyl hydrogen sulfate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)

2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;azane;methyl hydrogen sulfate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) (PubChem CID 173248123) has the molecular formula C35H61Cl2N11O18S and a molecular weight of 1026.90 g/mol. Its IUPAC name is 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;azane;methyl hydrogen sulfate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid).

Molecular Properties

• Compound Name: 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;azane;methyl hydrogen sulfate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
• PubChem CID: 173248123
• Molecular Formula: C35H61Cl2N11O18S
• Molecular Weight: 1026.90 g/mol
• Exact Mass: 1025.33
• IUPAC Name: 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;azane;methyl hydrogen sulfate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
• SMILES: COS(=O)(=O)O.N.NC(=N/C(N)=N/CCCCCC/N=C(\N)N=C(N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C22H30Cl2N10.2C6H12O7.CH4O4S.H3N/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*7-1-2(8)3(9)4(10)5(11)6(12)13;1-5-6(2,3)4;/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*2-5,7-11H,1H2,(H,12,13);1H3,(H,2,3,4);1H3/t;2*2-,3-,4+,5-;;/m.11../s1
• InChIKey: XDFPYUCOFPIZGB-PGGKWASNSA-N
• XLogP: -4.05
• TPSA: 553.08 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.90
LogP ≤ 5	-4.05
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	18

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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;azane;methyl hydrogen sulfate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?

The IUPAC name of 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;azane;methyl hydrogen sulfate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) (CID 173248123) is 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;azane;methyl hydrogen sulfate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid).

What is the SMILES notation for 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;azane;methyl hydrogen sulfate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?

The canonical SMILES for 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;azane;methyl hydrogen sulfate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) is COS(=O)(=O)O.N.NC(=N/C(N)=N/CCCCCC/N=C(\N)N=C(N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;azane;methyl hydrogen sulfate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?

The InChIKey is XDFPYUCOFPIZGB-PGGKWASNSA-N. The full InChI is InChI=1S/C22H30Cl2N10.2C6H12O7.CH4O4S.H3N/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*7-1-2(8)3(9)4(10)5(11)6(12)13;1-5-6(2,3)4;/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*2-5,7-11H,1H2,(H,12,13);1H3,(H,2,3,4);1H3/t;2*2-,3-,4+,5-;;/m.11../s1.

What are the key properties of 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;azane;methyl hydrogen sulfate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?

2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;azane;methyl hydrogen sulfate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) has a molecular weight of 1026.90 g/mol, XLogP of -4.05, 20 rotatable bonds, 20 hydrogen bond donors, and 18 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;azane;methyl hydrogen sulfate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) is sourced from PubChem (CID 173248123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).