2-[5-[6-[5-(diaminomethylideneamino)pentoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxypentyl]guanidine

C36H52N6O6 — CID 71516412

About 2-[5-[6-[5-(diaminomethylideneamino)pentoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxypentyl]guanidine

2-[5-[6-[5-(diaminomethylideneamino)pentoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxypentyl]guanidine (PubChem CID 71516412) has the molecular formula C36H52N6O6 and a molecular weight of 664.85 g/mol. Its IUPAC name is 2-[5-[6-[5-(diaminomethylideneamino)pentoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxypentyl]guanidine.

Molecular Properties

• Compound Name: 2-[5-[6-[5-(diaminomethylideneamino)pentoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxypentyl]guanidine
• PubChem CID: 71516412
• Molecular Formula: C36H52N6O6
• Molecular Weight: 664.85 g/mol
• Exact Mass: 664.39
• IUPAC Name: 2-[5-[6-[5-(diaminomethylideneamino)pentoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxypentyl]guanidine
• SMILES: COc1c(OCCCCCN=C(N)N)cc2oc3cc(OCCCCCN=C(N)N)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
• InChI: InChI=1S/C36H52N6O6/c1-22(2)12-14-24-26(46-18-10-6-8-16-41-35(37)38)20-28-31(32(24)43)33(44)30-25(15-13-23(3)4)34(45-5)29(21-27(30)48-28)47-19-11-7-9-17-42-36(39)40/h12-13,20-21,43H,6-11,14-19H2,1-5H3,(H4,37,38,41)(H4,39,40,42)
• InChIKey: KMRFCGHOQBTFDU-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 206.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.85
LogP ≤ 5	5.32
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-[5-[6-[5-(diaminomethylideneamino)pentoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxypentyl]guanidine?

The IUPAC name of 2-[5-[6-[5-(diaminomethylideneamino)pentoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxypentyl]guanidine (CID 71516412) is 2-[5-[6-[5-(diaminomethylideneamino)pentoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxypentyl]guanidine.

What is the SMILES notation for 2-[5-[6-[5-(diaminomethylideneamino)pentoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxypentyl]guanidine?

The canonical SMILES for 2-[5-[6-[5-(diaminomethylideneamino)pentoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxypentyl]guanidine is COc1c(OCCCCCN=C(N)N)cc2oc3cc(OCCCCCN=C(N)N)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C.

What is the InChIKey of 2-[5-[6-[5-(diaminomethylideneamino)pentoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxypentyl]guanidine?

The InChIKey is KMRFCGHOQBTFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N6O6/c1-22(2)12-14-24-26(46-18-10-6-8-16-41-35(37)38)20-28-31(32(24)43)33(44)30-25(15-13-23(3)4)34(45-5)29(21-27(30)48-28)47-19-11-7-9-17-42-36(39)40/h12-13,20-21,43H,6-11,14-19H2,1-5H3,(H4,37,38,41)(H4,39,40,42).

What are the key properties of 2-[5-[6-[5-(diaminomethylideneamino)pentoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxypentyl]guanidine?

2-[5-[6-[5-(diaminomethylideneamino)pentoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxypentyl]guanidine has a molecular weight of 664.85 g/mol, XLogP of 5.32, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[6-[5-(diaminomethylideneamino)pentoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxypentyl]guanidine is sourced from PubChem (CID 71516412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).