2-[6-[6-[6-(diaminomethylideneamino)hexoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexyl]guanidine

C38H56N6O6 — CID 71515902

About 2-[6-[6-[6-(diaminomethylideneamino)hexoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexyl]guanidine

2-[6-[6-[6-(diaminomethylideneamino)hexoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexyl]guanidine (PubChem CID 71515902) has the molecular formula C38H56N6O6 and a molecular weight of 692.90 g/mol. Its IUPAC name is 2-[6-[6-[6-(diaminomethylideneamino)hexoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexyl]guanidine.

Molecular Properties

• Compound Name: 2-[6-[6-[6-(diaminomethylideneamino)hexoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexyl]guanidine
• PubChem CID: 71515902
• Molecular Formula: C38H56N6O6
• Molecular Weight: 692.90 g/mol
• Exact Mass: 692.43
• IUPAC Name: 2-[6-[6-[6-(diaminomethylideneamino)hexoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexyl]guanidine
• SMILES: COc1c(OCCCCCCN=C(N)N)cc2oc3cc(OCCCCCCN=C(N)N)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
• InChI: InChI=1S/C38H56N6O6/c1-24(2)14-16-26-28(48-20-12-8-6-10-18-43-37(39)40)22-30-33(34(26)45)35(46)32-27(17-15-25(3)4)36(47-5)31(23-29(32)50-30)49-21-13-9-7-11-19-44-38(41)42/h14-15,22-23,45H,6-13,16-21H2,1-5H3,(H4,39,40,43)(H4,41,42,44)
• InChIKey: IUMRYFJWULBDMB-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 206.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.90
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-[6-(diaminomethylideneamino)hexoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexyl]guanidine?

The IUPAC name of 2-[6-[6-[6-(diaminomethylideneamino)hexoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexyl]guanidine (CID 71515902) is 2-[6-[6-[6-(diaminomethylideneamino)hexoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexyl]guanidine.

What is the SMILES notation for 2-[6-[6-[6-(diaminomethylideneamino)hexoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexyl]guanidine?

The canonical SMILES for 2-[6-[6-[6-(diaminomethylideneamino)hexoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexyl]guanidine is COc1c(OCCCCCCN=C(N)N)cc2oc3cc(OCCCCCCN=C(N)N)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C.

What is the InChIKey of 2-[6-[6-[6-(diaminomethylideneamino)hexoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexyl]guanidine?

The InChIKey is IUMRYFJWULBDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N6O6/c1-24(2)14-16-26-28(48-20-12-8-6-10-18-43-37(39)40)22-30-33(34(26)45)35(46)32-27(17-15-25(3)4)36(47-5)31(23-29(32)50-30)49-21-13-9-7-11-19-44-38(41)42/h14-15,22-23,45H,6-13,16-21H2,1-5H3,(H4,39,40,43)(H4,41,42,44).

What are the key properties of 2-[6-[6-[6-(diaminomethylideneamino)hexoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexyl]guanidine?

2-[6-[6-[6-(diaminomethylideneamino)hexoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexyl]guanidine has a molecular weight of 692.90 g/mol, XLogP of 6.10, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[6-[6-(diaminomethylideneamino)hexoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexyl]guanidine is sourced from PubChem (CID 71515902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).