2-[3-[3-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-ium-1-ylidene]-6-[3-[[3-[2-[2-(diethylamino)phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-yl]xanthen-9-yl]benzoate

C76H84N8O17 — CID 156625861

IUPAC2-[3-[3-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-ium-1-ylidene]-6-[3-[[3-[2-[2-(diethylamino)phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-yl]xanthen-9-yl]benzoate
SMILESCCN(CC)c1ccccc1OCCOc1cc(NC(=O)C2CN(c3ccc4c(-c5ccccc5C(=O)[O-])c5ccc(=[N+]6CC(C(=O)Nc7ccc(N(CC)CC(=O)OC)c(OCCOc8ccccc8N(CC(=O)OC)CC(=O)OC)c7)C6)cc-5oc4c3)C2)ccc1N(CC)CC(=O)OC
InChIInChI=1S/C76H84N8O17/c1-9-79(10-2)59-21-15-17-23-63(59)97-33-35-99-67-37-51(25-31-61(67)80(11-3)45-69(85)93-5)77-74(89)49-41-82(42-49)53-27-29-57-65(39-53)101-66-40-54(28-30-58(66)73(57)55-19-13-14-20-56(55)76(91)92)83-43-50(44-83)75(90)78-52-26-32-62(81(12-4)46-70(86)94-6)68(38-52)100-36-34-98-64-24-18-16-22-60(64)84(47-71(87)95-7)48-72(88)96-8/h13-32,37-40,49-50H,9-12,33-36,41-48H2,1-8H3,(H2-,77,78,89,90,91,92)
InChIKeyJSQSXDRDCWTPKY-UHFFFAOYSA-N
MW1381.55 g/mol
LogP7.60
Rot. Bonds33

About 2-[3-[3-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-ium-1-ylidene]-6-[3-[[3-[2-[2-(diethylamino)phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-yl]xanthen-9-yl]benzoate

2-[3-[3-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-ium-1-ylidene]-6-[3-[[3-[2-[2-(diethylamino)phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-yl]xanthen-9-yl]benzoate (PubChem CID 156625861) has the molecular formula C76H84N8O17 and a molecular weight of 1381.55 g/mol. Its IUPAC name is 2-[3-[3-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-ium-1-ylidene]-6-[3-[[3-[2-[2-(diethylamino)phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-yl]xanthen-9-yl]benzoate.

Molecular Properties

Compound Name2-[3-[3-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-ium-1-ylidene]-6-[3-[[3-[2-[2-(diethylamino)phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-yl]xanthen-9-yl]benzoate
PubChem CID156625861
Molecular FormulaC76H84N8O17
Molecular Weight1381.55 g/mol
Exact Mass1380.60
IUPAC Name2-[3-[3-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-ium-1-ylidene]-6-[3-[[3-[2-[2-(diethylamino)phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-yl]xanthen-9-yl]benzoate
SMILESCCN(CC)c1ccccc1OCCOc1cc(NC(=O)C2CN(c3ccc4c(-c5ccccc5C(=O)[O-])c5ccc(=[N+]6CC(C(=O)Nc7ccc(N(CC)CC(=O)OC)c(OCCOc8ccccc8N(CC(=O)OC)CC(=O)OC)c7)C6)cc-5oc4c3)C2)ccc1N(CC)CC(=O)OC
InChIInChI=1S/C76H84N8O17/c1-9-79(10-2)59-21-15-17-23-63(59)97-33-35-99-67-37-51(25-31-61(67)80(11-3)45-69(85)93-5)77-74(89)49-41-82(42-49)53-27-29-57-65(39-53)101-66-40-54(28-30-58(66)73(57)55-19-13-14-20-56(55)76(91)92)83-43-50(44-83)75(90)78-52-26-32-62(81(12-4)46-70(86)94-6)68(38-52)100-36-34-98-64-24-18-16-22-60(64)84(47-71(87)95-7)48-72(88)96-8/h13-32,37-40,49-50H,9-12,33-36,41-48H2,1-8H3,(H2-,77,78,89,90,91,92)
InChIKeyJSQSXDRDCWTPKY-UHFFFAOYSA-N
XLogP7.60
TPSA272.80 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds33
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001381.55
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Analyze 2-[3-[3-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-ium-1-ylidene]-6-[3-[[3-[2-[2-(diethylamino)phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-yl]xanthen-9-yl]benzoate with MolForge

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Related Compounds

2-[3-(azetidin-1-yl)-6-[3-[[4-[ethyl-(2-methoxy-2-oxoethyl)amino]-3-methoxyphenyl]carbamoyl]azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoic acid
CID 166026334
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-5-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]benzoic acid
CID 156625905
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-3-[[4-[carboxymethyl(methyl)amino]-3-[2-[2-[carboxymethyl(methyl)amino]phenoxy]ethoxy]phenyl]-methylcarbamoyl]benzoic acid;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-5-[[4-[ethyl-(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]anilino]methyl]-3-methylbenzoate;2-[3-(azetidin-1-yl)-6-[3-[[4-[ethyl-(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]carbamoyl]azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoate;heptakis(carbon dioxide);methyl 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-3-[[4-[ethyl-(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]-methylcarbamoyl]benzoate
CID 167570441
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-5-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]anilino]methyl]-3-methylbenzoate
CID 156625871
2-[3-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-yl]xanthen-9-yl]benzoate
CID 140772589
2-[3-(3-ethylazetidin-1-yl)-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoate
CID 140772581
2-[3-(3-methoxyazetidin-1-ium-1-ylidene)-6-(3-methoxyazetidin-1-yl)xanthen-9-yl]benzoate
CID 140772600
2-[3-[3-(carboxymethyl)azetidin-1-ium-1-ylidene]-6-[3-(carboxymethyl)azetidin-1-yl]xanthen-9-yl]benzoate
CID 140772601
2-[3-(2,2,3,3,4,4-hexadeuterioazetidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4-hexadeuterioazetidin-1-yl)xanthen-9-yl]benzoate
CID 151007000
1-[2-[3-(aziridin-1-ium-1-ylidene)-6-(diethylamino)xanthen-9-yl]phenyl]ethanone
CID 145053886
2-[3-amino-5-[[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-6-imino-4-sulfonatoxanthen-9-yl]benzoate
CID 59435205
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoic acid;carbon dioxide
CID 159243525

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-ium-1-ylidene]-6-[3-[[3-[2-[2-(diethylamino)phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-yl]xanthen-9-yl]benzoate?
The IUPAC name of 2-[3-[3-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-ium-1-ylidene]-6-[3-[[3-[2-[2-(diethylamino)phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-yl]xanthen-9-yl]benzoate (CID 156625861) is 2-[3-[3-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-ium-1-ylidene]-6-[3-[[3-[2-[2-(diethylamino)phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-yl]xanthen-9-yl]benzoate.
What is the SMILES notation for 2-[3-[3-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-ium-1-ylidene]-6-[3-[[3-[2-[2-(diethylamino)phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-yl]xanthen-9-yl]benzoate?
The canonical SMILES for 2-[3-[3-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-ium-1-ylidene]-6-[3-[[3-[2-[2-(diethylamino)phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-yl]xanthen-9-yl]benzoate is CCN(CC)c1ccccc1OCCOc1cc(NC(=O)C2CN(c3ccc4c(-c5ccccc5C(=O)[O-])c5ccc(=[N+]6CC(C(=O)Nc7ccc(N(CC)CC(=O)OC)c(OCCOc8ccccc8N(CC(=O)OC)CC(=O)OC)c7)C6)cc-5oc4c3)C2)ccc1N(CC)CC(=O)OC.
What is the InChIKey of 2-[3-[3-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-ium-1-ylidene]-6-[3-[[3-[2-[2-(diethylamino)phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-yl]xanthen-9-yl]benzoate?
The InChIKey is JSQSXDRDCWTPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H84N8O17/c1-9-79(10-2)59-21-15-17-23-63(59)97-33-35-99-67-37-51(25-31-61(67)80(11-3)45-69(85)93-5)77-74(89)49-41-82(42-49)53-27-29-57-65(39-53)101-66-40-54(28-30-58(66)73(57)55-19-13-14-20-56(55)76(91)92)83-43-50(44-83)75(90)78-52-26-32-62(81(12-4)46-70(86)94-6)68(38-52)100-36-34-98-64-24-18-16-22-60(64)84(47-71(87)95-7)48-72(88)96-8/h13-32,37-40,49-50H,9-12,33-36,41-48H2,1-8H3,(H2-,77,78,89,90,91,92).
What are the key properties of 2-[3-[3-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-ium-1-ylidene]-6-[3-[[3-[2-[2-(diethylamino)phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-yl]xanthen-9-yl]benzoate?
2-[3-[3-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-ium-1-ylidene]-6-[3-[[3-[2-[2-(diethylamino)phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-yl]xanthen-9-yl]benzoate has a molecular weight of 1381.55 g/mol, XLogP of 7.60, 33 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-ium-1-ylidene]-6-[3-[[3-[2-[2-(diethylamino)phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-yl]xanthen-9-yl]benzoate is sourced from PubChem (CID 156625861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).