(E)-[9-(2-carboxyphenyl)-6-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium;[2,3,4,5-tetraacetyloxy-5-[methyl-[6'-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl] acetate

C104H117N4O46+ — CID 162082044

IUPAC(E)-[9-(2-carboxyphenyl)-6-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium;[2,3,4,5-tetraacetyloxy-5-[methyl-[6'-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)N(C)c1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[N+](/C)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)cc-3oc2c1.CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)N(C)c1ccc2c(c1)Oc1cc(N(C)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/2C52H58N2O23/c1-25(55)66-23-43(68-27(3)57)45(70-29(5)59)47(72-31(7)61)49(74-33(9)63)53(11)35-17-19-39-41(21-35)76-42-22-36(18-20-40(42)52(39)38-16-14-13-15-37(38)51(65)77-52)54(12)50(75-34(10)64)48(73-32(8)62)46(71-30(6)60)44(69-28(4)58)24-67-26(2)56;1-25(55)67-23-43(69-27(3)57)46(71-29(5)59)48(73-31(7)61)50(75-33(9)63)53(11)35-17-19-39-41(21-35)77-42-22-36(18-20-40(42)45(39)37-15-13-14-16-38(37)52(65)66)54(12)51(76-34(10)64)49(74-32(8)62)47(72-30(6)60)44(70-28(4)58)24-68-26(2)56/h13-22,43-50H,23-24H2,1-12H3;13-22,43-44,46-51H,23-24H2,1-12H3/p+1
InChIKeyZCLWTDOYXAHHJE-UHFFFAOYSA-O
MW2159.06 g/mol
LogP6.86
Rot. Bonds45

About (E)-[9-(2-carboxyphenyl)-6-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium;[2,3,4,5-tetraacetyloxy-5-[methyl-[6'-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl] acetate

(E)-[9-(2-carboxyphenyl)-6-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium;[2,3,4,5-tetraacetyloxy-5-[methyl-[6'-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl] acetate (PubChem CID 162082044) has the molecular formula C104H117N4O46+ and a molecular weight of 2159.06 g/mol. Its IUPAC name is (E)-[9-(2-carboxyphenyl)-6-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium;[2,3,4,5-tetraacetyloxy-5-[methyl-[6'-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl] acetate.

Molecular Properties

Compound Name(E)-[9-(2-carboxyphenyl)-6-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium;[2,3,4,5-tetraacetyloxy-5-[methyl-[6'-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl] acetate
PubChem CID162082044
Molecular FormulaC104H117N4O46+
Molecular Weight2159.06 g/mol
Exact Mass2157.69
IUPAC Name(E)-[9-(2-carboxyphenyl)-6-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium;[2,3,4,5-tetraacetyloxy-5-[methyl-[6'-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)N(C)c1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[N+](/C)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)cc-3oc2c1.CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)N(C)c1ccc2c(c1)Oc1cc(N(C)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/2C52H58N2O23/c1-25(55)66-23-43(68-27(3)57)45(70-29(5)59)47(72-31(7)61)49(74-33(9)63)53(11)35-17-19-39-41(21-35)76-42-22-36(18-20-40(42)52(39)38-16-14-13-15-37(38)51(65)77-52)54(12)50(75-34(10)64)48(73-32(8)62)46(71-30(6)60)44(69-28(4)58)24-67-26(2)56;1-25(55)67-23-43(69-27(3)57)46(71-29(5)59)48(73-31(7)61)50(75-33(9)63)53(11)35-17-19-39-41(21-35)77-42-22-36(18-20-40(42)45(39)37-15-13-14-16-38(37)52(65)66)54(12)51(76-34(10)64)49(74-32(8)62)47(72-30(6)60)44(70-28(4)58)24-68-26(2)56/h13-22,43-50H,23-24H2,1-12H3;13-22,43-44,46-51H,23-24H2,1-12H3/p+1
InChIKeyZCLWTDOYXAHHJE-UHFFFAOYSA-O
XLogP6.86
TPSA624.70 Ų
H-Bond Donors1
H-Bond Acceptors48
Rotatable Bonds45
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002159.06
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (E)-[9-(2-carboxyphenyl)-6-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium;[2,3,4,5-tetraacetyloxy-5-[methyl-[6'-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl] acetate with MolForge

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Related Compounds

(Z)-[9-(2-carboxyphenyl)-6-[methyl-[1,2,3,4-tetraacetyloxy-4-(2-oxopropoxy)butyl]amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium
CID 21026755
(E)-[9-(2-carboxyphenyl)-6-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]amino]xanthen-3-ylidene]-methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]azanium;1-methyl-3-[1,2,4,5-tetrakis(methylcarbamoylamino)-5-[methyl-[6'-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentan-3-yl]urea
CID 91869354
(E)-[9-(2-carboxyphenyl)-6-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]amino]xanthen-3-ylidene]-methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]azanium;methane;1-methyl-3-[1,2,4,5-tetrakis(methylcarbamoylamino)-5-[methyl-[6'-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentan-3-yl]urea
CID 161121702
(E)-[9-(2-carboxyphenyl)-6-[methyl-[4-[2-(octadecylamino)-2-oxoethoxy]-1,2,3,4-tetrakis(octadecylcarbamoyloxy)butyl]amino]xanthen-3-ylidene]-methyl-[1-(methylcarbamoyloxy)-2,3,4,5-tetrakis(octadecylcarbamoyloxy)pentyl]azanium
CID 20746250
[(1S)-14'-(2-carboxyphenyl)-9'-(diethylamino)-3-oxospiro[2-benzofuran-1,12'-chromeno[3,2-b]xanthene]-3'-ylidene]-diethylazanium
CID 177476255
2-[3-[methyl-[1-(methylcarbamoyloxy)-2,3,4,5-tetrakis(octadecylcarbamoyloxy)pentyl]azaniumylidene]-6-[methyl-[1,2,3,4,5-pentakis(octadecylcarbamoyloxy)pentyl]amino]xanthen-9-yl]benzoate
CID 91216344
2-[(3E)-3-[methyl-[1-(methylcarbamoyloxy)-2,3,4,5-tetrakis(octadecylcarbamoyloxy)pentyl]azaniumylidene]-6-[methyl-[1,2,3,4,5-pentakis(octadecylcarbamoyloxy)pentyl]amino]xanthen-9-yl]benzoate
CID 25091351
acetic acid;2-[3-[2-acetyloxyethyl(benzyl)azaniumylidene]-6-[benzyl(ethenyl)amino]xanthen-9-yl]benzoate;2-acetyloxyethyl-benzyl-[6-[benzyl(ethenyl)amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate;methane
CID 158625277
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87668119
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane
CID 159203570
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597

Frequently Asked Questions

What is the IUPAC name of (E)-[9-(2-carboxyphenyl)-6-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium;[2,3,4,5-tetraacetyloxy-5-[methyl-[6'-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl] acetate?
The IUPAC name of (E)-[9-(2-carboxyphenyl)-6-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium;[2,3,4,5-tetraacetyloxy-5-[methyl-[6'-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl] acetate (CID 162082044) is (E)-[9-(2-carboxyphenyl)-6-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium;[2,3,4,5-tetraacetyloxy-5-[methyl-[6'-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl] acetate.
What is the SMILES notation for (E)-[9-(2-carboxyphenyl)-6-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium;[2,3,4,5-tetraacetyloxy-5-[methyl-[6'-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl] acetate?
The canonical SMILES for (E)-[9-(2-carboxyphenyl)-6-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium;[2,3,4,5-tetraacetyloxy-5-[methyl-[6'-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl] acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)N(C)c1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[N+](/C)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)cc-3oc2c1.CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)N(C)c1ccc2c(c1)Oc1cc(N(C)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of (E)-[9-(2-carboxyphenyl)-6-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium;[2,3,4,5-tetraacetyloxy-5-[methyl-[6'-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl] acetate?
The InChIKey is ZCLWTDOYXAHHJE-UHFFFAOYSA-O. The full InChI is InChI=1S/2C52H58N2O23/c1-25(55)66-23-43(68-27(3)57)45(70-29(5)59)47(72-31(7)61)49(74-33(9)63)53(11)35-17-19-39-41(21-35)76-42-22-36(18-20-40(42)52(39)38-16-14-13-15-37(38)51(65)77-52)54(12)50(75-34(10)64)48(73-32(8)62)46(71-30(6)60)44(69-28(4)58)24-67-26(2)56;1-25(55)67-23-43(69-27(3)57)46(71-29(5)59)48(73-31(7)61)50(75-33(9)63)53(11)35-17-19-39-41(21-35)77-42-22-36(18-20-40(42)45(39)37-15-13-14-16-38(37)52(65)66)54(12)51(76-34(10)64)49(74-32(8)62)47(72-30(6)60)44(70-28(4)58)24-68-26(2)56/h13-22,43-50H,23-24H2,1-12H3;13-22,43-44,46-51H,23-24H2,1-12H3/p+1.
What are the key properties of (E)-[9-(2-carboxyphenyl)-6-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium;[2,3,4,5-tetraacetyloxy-5-[methyl-[6'-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl] acetate?
(E)-[9-(2-carboxyphenyl)-6-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium;[2,3,4,5-tetraacetyloxy-5-[methyl-[6'-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl] acetate has a molecular weight of 2159.06 g/mol, XLogP of 6.86, 45 rotatable bonds, 1 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[9-(2-carboxyphenyl)-6-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium;[2,3,4,5-tetraacetyloxy-5-[methyl-[6'-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl] acetate is sourced from PubChem (CID 162082044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).