6-[6-(6-amino-6-iminohexoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexanimidamide

C36H50N4O6 — CID 158905785

About 6-[6-(6-amino-6-iminohexoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexanimidamide

6-[6-(6-amino-6-iminohexoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexanimidamide (PubChem CID 158905785) has the molecular formula C36H50N4O6 and a molecular weight of 634.82 g/mol. Its IUPAC name is 6-[6-(6-amino-6-iminohexoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexanimidamide.

Molecular Properties

• Compound Name: 6-[6-(6-amino-6-iminohexoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexanimidamide
• PubChem CID: 158905785
• Molecular Formula: C36H50N4O6
• Molecular Weight: 634.82 g/mol
• Exact Mass: 634.37
• IUPAC Name: 6-[6-(6-amino-6-iminohexoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexanimidamide
• SMILES: [H]/N=C(\N)CCCCCOc1cc2oc3cc(OCCCCC/C(N)=N/[H])c(CO)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
• InChI: InChI=1S/C36H50N4O6/c1-22(2)13-15-24-26(21-41)28(45-18-10-6-8-12-32(39)40)20-29-33(24)36(43)34-30(46-29)19-27(25(35(34)42)16-14-23(3)4)44-17-9-5-7-11-31(37)38/h13-14,19-20,41-42H,5-12,15-18,21H2,1-4H3,(H3,37,38)(H3,39,40)
• InChIKey: JGAJAWUQFRBJPN-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 188.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.82
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	6
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 6-[6-(6-amino-6-iminohexoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexanimidamide?

The IUPAC name of 6-[6-(6-amino-6-iminohexoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexanimidamide (CID 158905785) is 6-[6-(6-amino-6-iminohexoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexanimidamide.

What is the SMILES notation for 6-[6-(6-amino-6-iminohexoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexanimidamide?

The canonical SMILES for 6-[6-(6-amino-6-iminohexoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexanimidamide is [H]/N=C(\N)CCCCCOc1cc2oc3cc(OCCCCC/C(N)=N/[H])c(CO)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C.

What is the InChIKey of 6-[6-(6-amino-6-iminohexoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexanimidamide?

The InChIKey is JGAJAWUQFRBJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N4O6/c1-22(2)13-15-24-26(21-41)28(45-18-10-6-8-12-32(39)40)20-29-33(24)36(43)34-30(46-29)19-27(25(35(34)42)16-14-23(3)4)44-17-9-5-7-11-31(37)38/h13-14,19-20,41-42H,5-12,15-18,21H2,1-4H3,(H3,37,38)(H3,39,40).

What are the key properties of 6-[6-(6-amino-6-iminohexoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexanimidamide?

6-[6-(6-amino-6-iminohexoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexanimidamide has a molecular weight of 634.82 g/mol, XLogP of 6.91, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(6-amino-6-iminohexoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexanimidamide is sourced from PubChem (CID 158905785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).