[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

C83H105N6O23+ — CID 159527565

IUPAC[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
SMILESCCOC(=O)CN(CC(=O)OCC)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)cc1OCCOc1ccc(CC(C)=O)cc1N(CC(=O)OCC)CC(=O)OCC.CCOC(=O)CN(CC(=O)OCC)c1ccc(C=O)cc1OCCOc1ccc(CC)cc1N(CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C50H61N4O12.C33H44N2O11/c1-10-60-46(56)29-53(30-47(57)61-11-2)40-20-15-35(50-38-18-16-36(51(6)7)27-43(38)66-44-28-37(52(8)9)17-19-39(44)50)26-45(40)65-23-22-64-42-21-14-34(24-33(5)55)25-41(42)54(31-48(58)62-12-3)32-49(59)63-13-4;1-6-24-12-14-28(27(17-24)35(21-32(39)43-9-4)22-33(40)44-10-5)45-15-16-46-29-18-25(23-36)11-13-26(29)34(19-30(37)41-7-2)20-31(38)42-8-3/h14-21,25-28H,10-13,22-24,29-32H2,1-9H3;11-14,17-18,23H,6-10,15-16,19-22H2,1-5H3/q+1;
InChIKeyMCOPMDDPJYGMCK-UHFFFAOYSA-N
MW1554.77 g/mol
LogP9.14
Rot. Bonds44

About [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

[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 (PubChem CID 159527565) has the molecular formula C83H105N6O23+ and a molecular weight of 1554.77 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID159527565
Molecular FormulaC83H105N6O23+
Molecular Weight1554.77 g/mol
Exact Mass1553.72
IUPAC Name[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
SMILESCCOC(=O)CN(CC(=O)OCC)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)cc1OCCOc1ccc(CC(C)=O)cc1N(CC(=O)OCC)CC(=O)OCC.CCOC(=O)CN(CC(=O)OCC)c1ccc(C=O)cc1OCCOc1ccc(CC)cc1N(CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C50H61N4O12.C33H44N2O11/c1-10-60-46(56)29-53(30-47(57)61-11-2)40-20-15-35(50-38-18-16-36(51(6)7)27-43(38)66-44-28-37(52(8)9)17-19-39(44)50)26-45(40)65-23-22-64-42-21-14-34(24-33(5)55)25-41(42)54(31-48(58)62-12-3)32-49(59)63-13-4;1-6-24-12-14-28(27(17-24)35(21-32(39)43-9-4)22-33(40)44-10-5)45-15-16-46-29-18-25(23-36)11-13-26(29)34(19-30(37)41-7-2)20-31(38)42-8-3/h14-21,25-28H,10-13,22-24,29-32H2,1-9H3;11-14,17-18,23H,6-10,15-16,19-22H2,1-5H3/q+1;
InChIKeyMCOPMDDPJYGMCK-UHFFFAOYSA-N
XLogP9.14
TPSA313.81 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds44
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001554.77
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 [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 with MolForge

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Related Compounds

[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
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
[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
acetic acid;methyl 2-[4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 175408161
[9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide
CID 45267002
[9-[4-[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 123764098
[9-(4-boronophenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;bis(3-(dimethylamino)phenol);(4-formylphenyl)boronic acid
CID 159302622
acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2,7-dichloro-3-oxo-6-(2-oxopropoxy)xanthen-9-yl]phenoxy]ethoxy]-4-methylanilino]acetate
CID 118057552
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 5009757

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCOC(=O)CN(CC(=O)OCC)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)cc1OCCOc1ccc(CC(C)=O)cc1N(CC(=O)OCC)CC(=O)OCC.CCOC(=O)CN(CC(=O)OCC)c1ccc(C=O)cc1OCCOc1ccc(CC)cc1N(CC(=O)OCC)CC(=O)OCC.
What is the InChIKey of [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?
The InChIKey is MCOPMDDPJYGMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H61N4O12.C33H44N2O11/c1-10-60-46(56)29-53(30-47(57)61-11-2)40-20-15-35(50-38-18-16-36(51(6)7)27-43(38)66-44-28-37(52(8)9)17-19-39(44)50)26-45(40)65-23-22-64-42-21-14-34(24-33(5)55)25-41(42)54(31-48(58)62-12-3)32-49(59)63-13-4;1-6-24-12-14-28(27(17-24)35(21-32(39)43-9-4)22-33(40)44-10-5)45-15-16-46-29-18-25(23-36)11-13-26(29)34(19-30(37)41-7-2)20-31(38)42-8-3/h14-21,25-28H,10-13,22-24,29-32H2,1-9H3;11-14,17-18,23H,6-10,15-16,19-22H2,1-5H3/q+1;.
What are the key properties of [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?
[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 has a molecular weight of 1554.77 g/mol, XLogP of 9.14, 44 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 159527565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).