2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);2-phenyl-3,4-dihydro-2H-chromene;7H-purin-6-amine

C54H73Cl2N15O15 — CID 174872577

About 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);2-phenyl-3,4-dihydro-2H-chromene;7H-purin-6-amine

2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);2-phenyl-3,4-dihydro-2H-chromene;7H-purin-6-amine (PubChem CID 174872577) has the molecular formula C54H73Cl2N15O15 and a molecular weight of 1243.17 g/mol. Its IUPAC name is 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);2-phenyl-3,4-dihydro-2H-chromene;7H-purin-6-amine.

Molecular Properties

• Compound Name: 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);2-phenyl-3,4-dihydro-2H-chromene;7H-purin-6-amine
• PubChem CID: 174872577
• Molecular Formula: C54H73Cl2N15O15
• Molecular Weight: 1243.17 g/mol
• Exact Mass: 1241.48
• IUPAC Name: 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);2-phenyl-3,4-dihydro-2H-chromene;7H-purin-6-amine
• SMILES: NC(=N/C(N)=N/CCCCCC/N=C(\N)N=C(N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1.Nc1ncnc2nc[nH]c12.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.c1ccc(C2CCc3ccccc3O2)cc1
• InChI: InChI=1S/C22H30Cl2N10.C15H14O.2C6H12O7.C5H5N5/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;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;2*7-1-2(8)3(9)4(10)5(11)6(12)13;6-4-3-5(9-1-7-3)10-2-8-4/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);1-9,15H,10-11H2;2*2-5,7-11H,1H2,(H,12,13);1-2H,(H3,6,7,8,9,10)/t;;2*2-,3-,4+,5-;/m..11./s1
• InChIKey: QXTFSAIRBGPAKT-ADZFUJRMSA-N
• XLogP: 0.04
• TPSA: 544.19 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.17
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	19

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 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);2-phenyl-3,4-dihydro-2H-chromene;7H-purin-6-amine?

The IUPAC name of 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);2-phenyl-3,4-dihydro-2H-chromene;7H-purin-6-amine (CID 174872577) is 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);2-phenyl-3,4-dihydro-2H-chromene;7H-purin-6-amine.

What is the SMILES notation for 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);2-phenyl-3,4-dihydro-2H-chromene;7H-purin-6-amine?

The canonical SMILES for 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);2-phenyl-3,4-dihydro-2H-chromene;7H-purin-6-amine is NC(=N/C(N)=N/CCCCCC/N=C(\N)N=C(N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1.Nc1ncnc2nc[nH]c12.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.c1ccc(C2CCc3ccccc3O2)cc1.

What is the InChIKey of 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);2-phenyl-3,4-dihydro-2H-chromene;7H-purin-6-amine?

The InChIKey is QXTFSAIRBGPAKT-ADZFUJRMSA-N. The full InChI is InChI=1S/C22H30Cl2N10.C15H14O.2C6H12O7.C5H5N5/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;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;2*7-1-2(8)3(9)4(10)5(11)6(12)13;6-4-3-5(9-1-7-3)10-2-8-4/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);1-9,15H,10-11H2;2*2-5,7-11H,1H2,(H,12,13);1-2H,(H3,6,7,8,9,10)/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;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);2-phenyl-3,4-dihydro-2H-chromene;7H-purin-6-amine?

2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);2-phenyl-3,4-dihydro-2H-chromene;7H-purin-6-amine has a molecular weight of 1243.17 g/mol, XLogP of 0.04, 20 rotatable bonds, 20 hydrogen bond donors, and 19 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;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);2-phenyl-3,4-dihydro-2H-chromene;7H-purin-6-amine is sourced from PubChem (CID 174872577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).