[6-(diethylamino)-9-[2-[9-(3,6-dihydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)nonoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium

C45H59N2O5+ — CID 122498144

About [6-(diethylamino)-9-[2-[9-(3,6-dihydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)nonoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium

[6-(diethylamino)-9-[2-[9-(3,6-dihydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)nonoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium (PubChem CID 122498144) has the molecular formula C45H59N2O5+ and a molecular weight of 707.98 g/mol. Its IUPAC name is [6-(diethylamino)-9-[2-[9-(3,6-dihydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)nonoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium.

Molecular Properties

• Compound Name: [6-(diethylamino)-9-[2-[9-(3,6-dihydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)nonoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
• PubChem CID: 122498144
• Molecular Formula: C45H59N2O5+
• Molecular Weight: 707.98 g/mol
• Exact Mass: 707.44
• IUPAC Name: [6-(diethylamino)-9-[2-[9-(3,6-dihydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)nonoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
• SMILES: CCN(CC)c1ccc2c(-c3ccccc3C(=O)OCCCCCCCCCC3=CC(O)C(C)=C(C)C3O)c3ccc(=[N+](CC)CC)cc-3oc2c1
• InChI: InChI=1S/C45H59N2O5/c1-7-46(8-2)34-23-25-38-41(29-34)52-42-30-35(47(9-3)10-4)24-26-39(42)43(38)36-21-17-18-22-37(36)45(50)51-27-19-15-13-11-12-14-16-20-33-28-40(48)31(5)32(6)44(33)49/h17-18,21-26,28-30,40,44,48-49H,7-16,19-20,27H2,1-6H3/q+1
• InChIKey: CXUFLAQCGNZBPB-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 86.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.98
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-9-[2-[9-(3,6-dihydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)nonoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium?

The IUPAC name of [6-(diethylamino)-9-[2-[9-(3,6-dihydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)nonoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium (CID 122498144) is [6-(diethylamino)-9-[2-[9-(3,6-dihydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)nonoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium.

What is the SMILES notation for [6-(diethylamino)-9-[2-[9-(3,6-dihydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)nonoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium?

The canonical SMILES for [6-(diethylamino)-9-[2-[9-(3,6-dihydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)nonoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccccc3C(=O)OCCCCCCCCCC3=CC(O)C(C)=C(C)C3O)c3ccc(=[N+](CC)CC)cc-3oc2c1.

What is the InChIKey of [6-(diethylamino)-9-[2-[9-(3,6-dihydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)nonoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium?

The InChIKey is CXUFLAQCGNZBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59N2O5/c1-7-46(8-2)34-23-25-38-41(29-34)52-42-30-35(47(9-3)10-4)24-26-39(42)43(38)36-21-17-18-22-37(36)45(50)51-27-19-15-13-11-12-14-16-20-33-28-40(48)31(5)32(6)44(33)49/h17-18,21-26,28-30,40,44,48-49H,7-16,19-20,27H2,1-6H3/q+1.

What are the key properties of [6-(diethylamino)-9-[2-[9-(3,6-dihydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)nonoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium?

[6-(diethylamino)-9-[2-[9-(3,6-dihydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)nonoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium has a molecular weight of 707.98 g/mol, XLogP of 9.14, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(diethylamino)-9-[2-[9-(3,6-dihydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)nonoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 122498144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).