[9-[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenoxy]ethoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C49H54N5O15+ — CID 59831267

IUPAC[9-[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenoxy]ethoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCOC(=O)CN(CC(=O)OC)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)cc1OCCOc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1N(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C49H54N5O15/c1-50(2)32-11-13-34-39(24-32)68-40-25-33(51(3)4)12-14-35(40)49(34)31-10-15-36(52(26-45(58)62-5)27-46(59)63-6)41(23-31)67-20-19-66-38-16-9-30(22-44(57)69-54-42(55)17-18-43(54)56)21-37(38)53(28-47(60)64-7)29-48(61)65-8/h9-16,21,23-25H,17-20,22,26-29H2,1-8H3/q+1
InChIKeyIPMWAZSDFXZMIS-UHFFFAOYSA-N
MW952.99 g/mol
LogP3.21
Rot. Bonds20

About [9-[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenoxy]ethoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenoxy]ethoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 59831267) has the molecular formula C49H54N5O15+ and a molecular weight of 952.99 g/mol. Its IUPAC name is [9-[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenoxy]ethoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenoxy]ethoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID59831267
Molecular FormulaC49H54N5O15+
Molecular Weight952.99 g/mol
Exact Mass952.36
IUPAC Name[9-[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenoxy]ethoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCOC(=O)CN(CC(=O)OC)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)cc1OCCOc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1N(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C49H54N5O15/c1-50(2)32-11-13-34-39(24-32)68-40-25-33(51(3)4)12-14-35(40)49(34)31-10-15-36(52(26-45(58)62-5)27-46(59)63-6)41(23-31)67-20-19-66-38-16-9-30(22-44(57)69-54-42(55)17-18-43(54)56)21-37(38)53(28-47(60)64-7)29-48(61)65-8/h9-16,21,23-25H,17-20,22,26-29H2,1-8H3/q+1
InChIKeyIPMWAZSDFXZMIS-UHFFFAOYSA-N
XLogP3.21
TPSA213.21 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.99
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [9-[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenoxy]ethoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium with MolForge

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Related Compounds

[9-[4-[bis(2-ethoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]-4-(2-oxopropyl)phenoxy]ethoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;ethyl 2-[2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]-4-ethylphenoxy]ethoxy]-N-(2-ethoxy-2-oxoethyl)-4-formylanilino]acetate
CID 159527565
2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate
CID 58321364
[9-[3-[2-[4-(3-aminopropanoyl)-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-4-[bis(carboxymethyl)amino]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 44624684
tetrapotassium;2-[2-[2-[4-(3-azanidylpropanoyl)-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]anilino]acetate
CID 44624683
[9-[2-(2-diazoacetyl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 75628519
acetic acid;methyl 2-[4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 175408161
[9-[4-[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 123764098
methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]phenoxy]ethoxy]-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 59831260
[6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 22946669
acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxyanilino]acetate
CID 175407865
[9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide
CID 45267002
potassium;[9-[5-(3-carboxypropoxy)-4-(dimethylamino)-2-methoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-(dimethylamino)-5-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]-2-methoxyphenyl]xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-(dimethylamino)-5-(4-ethoxy-4-oxobutoxy)-2-methoxyphenyl]xanthen-3-ylidene]-dimethylazanium;(2,5-dioxocyclopentyl) 2,2,2-trifluoroacetate;trichloride;hydroxide;hydrate
CID 157376479

Frequently Asked Questions

What is the IUPAC name of [9-[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenoxy]ethoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenoxy]ethoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 59831267) is [9-[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenoxy]ethoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenoxy]ethoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenoxy]ethoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is COC(=O)CN(CC(=O)OC)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)cc1OCCOc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1N(CC(=O)OC)CC(=O)OC.
What is the InChIKey of [9-[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenoxy]ethoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is IPMWAZSDFXZMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54N5O15/c1-50(2)32-11-13-34-39(24-32)68-40-25-33(51(3)4)12-14-35(40)49(34)31-10-15-36(52(26-45(58)62-5)27-46(59)63-6)41(23-31)67-20-19-66-38-16-9-30(22-44(57)69-54-42(55)17-18-43(54)56)21-37(38)53(28-47(60)64-7)29-48(61)65-8/h9-16,21,23-25H,17-20,22,26-29H2,1-8H3/q+1.
What are the key properties of [9-[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenoxy]ethoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenoxy]ethoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 952.99 g/mol, XLogP of 3.21, 20 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenoxy]ethoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 59831267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).