[7-[2-[3-[4-[1-[[3-[[4-[1-[3-[2-(10-dimethylazaniumylidene-1-hydroxybenzo[c]xanthen-7-yl)benzoyl]oxypropyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propoxycarbonyl]phenyl]-1-hydroxybenzo[c]xanthen-10-ylidene]-dimethylazanium

C86H74N6O8+6 — CID 71487389

About [7-[2-[3-[4-[1-[[3-[[4-[1-[3-[2-(10-dimethylazaniumylidene-1-hydroxybenzo[c]xanthen-7-yl)benzoyl]oxypropyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propoxycarbonyl]phenyl]-1-hydroxybenzo[c]xanthen-10-ylidene]-dimethylazanium

[7-[2-[3-[4-[1-[[3-[[4-[1-[3-[2-(10-dimethylazaniumylidene-1-hydroxybenzo[c]xanthen-7-yl)benzoyl]oxypropyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propoxycarbonyl]phenyl]-1-hydroxybenzo[c]xanthen-10-ylidene]-dimethylazanium (PubChem CID 71487389) has the molecular formula C86H74N6O8+6 and a molecular weight of 1319.57 g/mol. Its IUPAC name is [7-[2-[3-[4-[1-[[3-[[4-[1-[3-[2-(10-dimethylazaniumylidene-1-hydroxybenzo[c]xanthen-7-yl)benzoyl]oxypropyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propoxycarbonyl]phenyl]-1-hydroxybenzo[c]xanthen-10-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [7-[2-[3-[4-[1-[[3-[[4-[1-[3-[2-(10-dimethylazaniumylidene-1-hydroxybenzo[c]xanthen-7-yl)benzoyl]oxypropyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propoxycarbonyl]phenyl]-1-hydroxybenzo[c]xanthen-10-ylidene]-dimethylazanium
• PubChem CID: 71487389
• Molecular Formula: C86H74N6O8+6
• Molecular Weight: 1319.57 g/mol
• Exact Mass: 1318.55
• IUPAC Name: [7-[2-[3-[4-[1-[[3-[[4-[1-[3-[2-(10-dimethylazaniumylidene-1-hydroxybenzo[c]xanthen-7-yl)benzoyl]oxypropyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propoxycarbonyl]phenyl]-1-hydroxybenzo[c]xanthen-10-ylidene]-dimethylazanium
• SMILES: C[N+](C)=c1ccc2c(-c3ccccc3C(=O)OCCC[n+]3ccc(-c4cc[n+](Cc5cccc(C[n+]6ccc(-c7cc[n+](CCCOC(=O)c8ccccc8-c8c9ccc(=[N+](C)C)cc-9oc9c8ccc8cccc(O)c89)cc7)cc6)c5)cc4)cc3)c3ccc4cccc(O)c4c3oc-2c1
• InChI: InChI=1S/C86H72N6O8/c1-87(2)65-26-30-71-77(53-65)99-83-73(28-24-63-16-10-22-75(93)79(63)83)81(71)67-18-5-7-20-69(67)85(95)97-50-12-40-89-42-32-59(33-43-89)61-36-46-91(47-37-61)55-57-14-9-15-58(52-57)56-92-48-38-62(39-49-92)60-34-44-90(45-35-60)41-13-51-98-86(96)70-21-8-6-19-68(70)82-72-31-27-66(88(3)4)54-78(72)100-84-74(82)29-25-64-17-11-23-76(94)80(64)84/h5-11,14-39,42-49,52-54H,12-13,40-41,50-51,55-56H2,1-4H3/q+4/p+2
• InChIKey: SMEKCLJFOMKMAB-UHFFFAOYSA-P
• XLogP: 13.58
• TPSA: 140.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1319.57
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[2-[3-[4-[1-[[3-[[4-[1-[3-[2-(10-dimethylazaniumylidene-1-hydroxybenzo[c]xanthen-7-yl)benzoyl]oxypropyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propoxycarbonyl]phenyl]-1-hydroxybenzo[c]xanthen-10-ylidene]-dimethylazanium?

The IUPAC name of [7-[2-[3-[4-[1-[[3-[[4-[1-[3-[2-(10-dimethylazaniumylidene-1-hydroxybenzo[c]xanthen-7-yl)benzoyl]oxypropyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propoxycarbonyl]phenyl]-1-hydroxybenzo[c]xanthen-10-ylidene]-dimethylazanium (CID 71487389) is [7-[2-[3-[4-[1-[[3-[[4-[1-[3-[2-(10-dimethylazaniumylidene-1-hydroxybenzo[c]xanthen-7-yl)benzoyl]oxypropyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propoxycarbonyl]phenyl]-1-hydroxybenzo[c]xanthen-10-ylidene]-dimethylazanium.

What is the SMILES notation for [7-[2-[3-[4-[1-[[3-[[4-[1-[3-[2-(10-dimethylazaniumylidene-1-hydroxybenzo[c]xanthen-7-yl)benzoyl]oxypropyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propoxycarbonyl]phenyl]-1-hydroxybenzo[c]xanthen-10-ylidene]-dimethylazanium?

The canonical SMILES for [7-[2-[3-[4-[1-[[3-[[4-[1-[3-[2-(10-dimethylazaniumylidene-1-hydroxybenzo[c]xanthen-7-yl)benzoyl]oxypropyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propoxycarbonyl]phenyl]-1-hydroxybenzo[c]xanthen-10-ylidene]-dimethylazanium is C[N+](C)=c1ccc2c(-c3ccccc3C(=O)OCCC[n+]3ccc(-c4cc[n+](Cc5cccc(C[n+]6ccc(-c7cc[n+](CCCOC(=O)c8ccccc8-c8c9ccc(=[N+](C)C)cc-9oc9c8ccc8cccc(O)c89)cc7)cc6)c5)cc4)cc3)c3ccc4cccc(O)c4c3oc-2c1.

What is the InChIKey of [7-[2-[3-[4-[1-[[3-[[4-[1-[3-[2-(10-dimethylazaniumylidene-1-hydroxybenzo[c]xanthen-7-yl)benzoyl]oxypropyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propoxycarbonyl]phenyl]-1-hydroxybenzo[c]xanthen-10-ylidene]-dimethylazanium?

The InChIKey is SMEKCLJFOMKMAB-UHFFFAOYSA-P. The full InChI is InChI=1S/C86H72N6O8/c1-87(2)65-26-30-71-77(53-65)99-83-73(28-24-63-16-10-22-75(93)79(63)83)81(71)67-18-5-7-20-69(67)85(95)97-50-12-40-89-42-32-59(33-43-89)61-36-46-91(47-37-61)55-57-14-9-15-58(52-57)56-92-48-38-62(39-49-92)60-34-44-90(45-35-60)41-13-51-98-86(96)70-21-8-6-19-68(70)82-72-31-27-66(88(3)4)54-78(72)100-84-74(82)29-25-64-17-11-23-76(94)80(64)84/h5-11,14-39,42-49,52-54H,12-13,40-41,50-51,55-56H2,1-4H3/q+4/p+2.

What are the key properties of [7-[2-[3-[4-[1-[[3-[[4-[1-[3-[2-(10-dimethylazaniumylidene-1-hydroxybenzo[c]xanthen-7-yl)benzoyl]oxypropyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propoxycarbonyl]phenyl]-1-hydroxybenzo[c]xanthen-10-ylidene]-dimethylazanium?

[7-[2-[3-[4-[1-[[3-[[4-[1-[3-[2-(10-dimethylazaniumylidene-1-hydroxybenzo[c]xanthen-7-yl)benzoyl]oxypropyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propoxycarbonyl]phenyl]-1-hydroxybenzo[c]xanthen-10-ylidene]-dimethylazanium has a molecular weight of 1319.57 g/mol, XLogP of 13.58, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[2-[3-[4-[1-[[3-[[4-[1-[3-[2-(10-dimethylazaniumylidene-1-hydroxybenzo[c]xanthen-7-yl)benzoyl]oxypropyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propoxycarbonyl]phenyl]-1-hydroxybenzo[c]xanthen-10-ylidene]-dimethylazanium is sourced from PubChem (CID 71487389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).