[9-[2-[2-[3-[2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenoxy]ethoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

C55H57N4O5+3 — CID 102290532

IUPAC[9-[2-[2-[3-[2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenoxy]ethoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)OCCOc3cccc(OCC[n+]4ccc(-c5cc[n+](Cc6ccccc6)cc5)cc4)c3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C55H57N4O5/c1-5-58(6-2)44-21-23-50-52(37-44)64-53-38-45(59(7-3)8-4)22-24-51(53)54(50)48-19-12-13-20-49(48)55(60)63-36-35-62-47-18-14-17-46(39-47)61-34-33-56-29-25-42(26-30-56)43-27-31-57(32-28-43)40-41-15-10-9-11-16-41/h9-32,37-39H,5-8,33-36,40H2,1-4H3/q+3
InChIKeyKXUAYZLCFKTNFR-UHFFFAOYSA-N
MW854.08 g/mol
LogP9.47
Rot. Bonds18

About [9-[2-[2-[3-[2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenoxy]ethoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

[9-[2-[2-[3-[2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenoxy]ethoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (PubChem CID 102290532) has the molecular formula C55H57N4O5+3 and a molecular weight of 854.08 g/mol. Its IUPAC name is [9-[2-[2-[3-[2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenoxy]ethoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[9-[2-[2-[3-[2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenoxy]ethoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
PubChem CID102290532
Molecular FormulaC55H57N4O5+3
Molecular Weight854.08 g/mol
Exact Mass853.43
IUPAC Name[9-[2-[2-[3-[2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenoxy]ethoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)OCCOc3cccc(OCC[n+]4ccc(-c5cc[n+](Cc6ccccc6)cc5)cc4)c3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C55H57N4O5/c1-5-58(6-2)44-21-23-50-52(37-44)64-53-38-45(59(7-3)8-4)22-24-51(53)54(50)48-19-12-13-20-49(48)55(60)63-36-35-62-47-18-14-17-46(39-47)61-34-33-56-29-25-42(26-30-56)43-27-31-57(32-28-43)40-41-15-10-9-11-16-41/h9-32,37-39H,5-8,33-36,40H2,1-4H3/q+3
InChIKeyKXUAYZLCFKTNFR-UHFFFAOYSA-N
XLogP9.47
TPSA71.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.08
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 71450288
[6-(diethylamino)-9-[2-(5-methoxypentoxycarbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288265
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[6-(diethylamino)-9-[2-[3-(2-methylbutanoylamino)propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 118638187
[6-(diethylamino)-9-[2-[5-(2-methylprop-2-enoyloxy)pentoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288262
[6-(diethylamino)-9-[2-(2-ethoxy-2-oxoethoxy)carbonylphenyl]xanthen-3-ylidene]-diethylazanium bromide
CID 159455815
[6-(diethylamino)-9-[2-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 71476811
[9-(2-butoxycarbonylphenyl)-6-[ethyl(2-methoxyethyl)amino]xanthen-3-ylidene]-ethyl-(2-methoxyethyl)azanium
CID 118638227
[6-(diethylamino)-9-[2-[9-(3,6-dihydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)nonoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 122498144
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;perchloric acid
CID 170844072
[6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride
CID 140863563
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029

Frequently Asked Questions

What is the IUPAC name of [9-[2-[2-[3-[2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenoxy]ethoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [9-[2-[2-[3-[2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenoxy]ethoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (CID 102290532) is [9-[2-[2-[3-[2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenoxy]ethoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [9-[2-[2-[3-[2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenoxy]ethoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [9-[2-[2-[3-[2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenoxy]ethoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccccc3C(=O)OCCOc3cccc(OCC[n+]4ccc(-c5cc[n+](Cc6ccccc6)cc5)cc4)c3)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [9-[2-[2-[3-[2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenoxy]ethoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The InChIKey is KXUAYZLCFKTNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H57N4O5/c1-5-58(6-2)44-21-23-50-52(37-44)64-53-38-45(59(7-3)8-4)22-24-51(53)54(50)48-19-12-13-20-49(48)55(60)63-36-35-62-47-18-14-17-46(39-47)61-34-33-56-29-25-42(26-30-56)43-27-31-57(32-28-43)40-41-15-10-9-11-16-41/h9-32,37-39H,5-8,33-36,40H2,1-4H3/q+3.
What are the key properties of [9-[2-[2-[3-[2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenoxy]ethoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
[9-[2-[2-[3-[2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenoxy]ethoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium has a molecular weight of 854.08 g/mol, XLogP of 9.47, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-[2-[3-[2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenoxy]ethoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 102290532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).