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

C211H216N20O53+2 — CID 167570441

IUPAC2-[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
SMILESCCN(CC(=O)OC)c1ccccc1OCCOc1cc(N(C)C(=O)c2cccc(C(=O)OC)c2-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)ccc1N(CC)CC(=O)OC.CCN(CC(=O)OC)c1ccccc1OCCOc1cc(NC(=O)C2C[N+](=c3ccc4c(-c5ccccc5C(=O)[O-])c5ccc(N6CCC6)cc5oc-4c3)C2)ccc1N(CC)CC(=O)OC.CCN(CC(=O)OC)c1ccccc1OCCOc1cc(NCc2cc(C)c(-c3c4ccc(=[N+]5CCC5)cc-4oc4cc(N5CCC5)ccc34)c(C(=O)[O-])c2)ccc1N(CC)CC(=O)OC.CN(CC(=O)O)c1ccccc1OCCOc1cc(N(C)C(=O)c2cccc(C(=O)O)c2-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)ccc1N(C)CC(=O)O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C53H58N5O10.C52H57N5O9.C51H53N5O10.C48H47N5O10.7CO2/c1-7-55(33-48(59)63-4)42-16-9-10-17-44(42)66-28-29-67-47-30-35(20-23-43(47)56(8-2)34-49(60)64-5)54(3)52(61)40-14-11-15-41(53(62)65-6)51(40)50-38-21-18-36(57-24-12-25-57)31-45(38)68-46-32-37(19-22-39(46)50)58-26-13-27-58;1-6-54(32-48(58)62-4)42-12-8-9-13-44(42)64-24-25-65-47-28-36(14-19-43(47)55(7-2)33-49(59)63-5)53-31-35-26-34(3)50(41(27-35)52(60)61)51-39-17-15-37(56-20-10-21-56)29-45(39)66-46-30-38(16-18-40(46)51)57-22-11-23-57;1-5-53(31-47(57)62-3)41-14-9-10-15-43(41)64-24-25-65-46-26-34(16-21-42(46)54(6-2)32-48(58)63-4)52-50(59)33-29-56(30-33)36-18-20-40-45(28-36)66-44-27-35(55-22-11-23-55)17-19-39(44)49(40)37-12-7-8-13-38(37)51(60)61;1-49(28-43(54)55)37-11-4-5-12-39(37)61-23-24-62-42-25-30(15-18-38(42)50(2)29-44(56)57)51(3)47(58)35-9-6-10-36(48(59)60)46(35)45-33-16-13-31(52-19-7-20-52)26-40(33)63-41-27-32(14-17-34(41)45)53-21-8-22-53;7*2-1-3/h9-11,14-23,30-32H,7-8,12-13,24-29,33-34H2,1-6H3;8-9,12-19,26-30,53H,6-7,10-11,20-25,31-33H2,1-5H3;7-10,12-21,26-28,33H,5-6,11,22-25,29-32H2,1-4H3,(H-,52,59,60,61);4-6,9-18,25-27H,7-8,19-24,28-29H2,1-3H3,(H2-,54,55,56,57,59,60);;;;;;;/q+1;;;;;;;;;;/p+1
InChIKeyFVLBWYBDZXPUEL-UHFFFAOYSA-O
MW3880.14 g/mol
LogP20.70
Rot. Bonds71

About 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

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 (PubChem CID 167570441) has the molecular formula C211H216N20O53+2 and a molecular weight of 3880.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID167570441
Molecular FormulaC211H216N20O53+2
Molecular Weight3880.14 g/mol
Exact Mass3877.48
IUPAC Name2-[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
SMILESCCN(CC(=O)OC)c1ccccc1OCCOc1cc(N(C)C(=O)c2cccc(C(=O)OC)c2-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)ccc1N(CC)CC(=O)OC.CCN(CC(=O)OC)c1ccccc1OCCOc1cc(NC(=O)C2C[N+](=c3ccc4c(-c5ccccc5C(=O)[O-])c5ccc(N6CCC6)cc5oc-4c3)C2)ccc1N(CC)CC(=O)OC.CCN(CC(=O)OC)c1ccccc1OCCOc1cc(NCc2cc(C)c(-c3c4ccc(=[N+]5CCC5)cc-4oc4cc(N5CCC5)ccc34)c(C(=O)[O-])c2)ccc1N(CC)CC(=O)OC.CN(CC(=O)O)c1ccccc1OCCOc1cc(N(C)C(=O)c2cccc(C(=O)O)c2-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)ccc1N(C)CC(=O)O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C53H58N5O10.C52H57N5O9.C51H53N5O10.C48H47N5O10.7CO2/c1-7-55(33-48(59)63-4)42-16-9-10-17-44(42)66-28-29-67-47-30-35(20-23-43(47)56(8-2)34-49(60)64-5)54(3)52(61)40-14-11-15-41(53(62)65-6)51(40)50-38-21-18-36(57-24-12-25-57)31-45(38)68-46-32-37(19-22-39(46)50)58-26-13-27-58;1-6-54(32-48(58)62-4)42-12-8-9-13-44(42)64-24-25-65-47-28-36(14-19-43(47)55(7-2)33-49(59)63-5)53-31-35-26-34(3)50(41(27-35)52(60)61)51-39-17-15-37(56-20-10-21-56)29-45(39)66-46-30-38(16-18-40(46)51)57-22-11-23-57;1-5-53(31-47(57)62-3)41-14-9-10-15-43(41)64-24-25-65-46-26-34(16-21-42(46)54(6-2)32-48(58)63-4)52-50(59)33-29-56(30-33)36-18-20-40-45(28-36)66-44-27-35(55-22-11-23-55)17-19-39(44)49(40)37-12-7-8-13-38(37)51(60)61;1-49(28-43(54)55)37-11-4-5-12-39(37)61-23-24-62-42-25-30(15-18-38(42)50(2)29-44(56)57)51(3)47(58)35-9-6-10-36(48(59)60)46(35)45-33-16-13-31(52-19-7-20-52)26-40(33)63-41-27-32(14-17-34(41)45)53-21-8-22-53;7*2-1-3/h9-11,14-23,30-32H,7-8,12-13,24-29,33-34H2,1-6H3;8-9,12-19,26-30,53H,6-7,10-11,20-25,31-33H2,1-5H3;7-10,12-21,26-28,33H,5-6,11,22-25,29-32H2,1-4H3,(H-,52,59,60,61);4-6,9-18,25-27H,7-8,19-24,28-29H2,1-3H3,(H2-,54,55,56,57,59,60);;;;;;;/q+1;;;;;;;;;;/p+1
InChIKeyFVLBWYBDZXPUEL-UHFFFAOYSA-O
XLogP20.70
TPSA874.31 Ų
H-Bond Donors5
H-Bond Acceptors63
Rotatable Bonds71
Heavy Atoms284
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003880.14
LogP ≤ 520.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1063

Analyze 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 with MolForge

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Related Compounds

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-[[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
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]benzoic acid;carbon dioxide
CID 159243525
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-methoxyazetidin-1-ium-1-ylidene)-6-(3-methoxyazetidin-1-yl)xanthen-9-yl]benzoate
CID 140772600
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-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate
CID 140772598
2-[3-[3-(carboxymethyl)azetidin-1-ium-1-ylidene]-6-[3-(carboxymethyl)azetidin-1-yl]xanthen-9-yl]benzoate
CID 140772601
1-[2-[3-(aziridin-1-ium-1-ylidene)-6-(diethylamino)xanthen-9-yl]phenyl]ethanone
CID 145053886
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[2-(2,5-dioxocyclopentyl)acetyl]benzoate;2-[3-(azetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;tetrakis(carbon dioxide);2-[3-(3-ethylazetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;methane
CID 158022998

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC(=O)OC)c1ccccc1OCCOc1cc(N(C)C(=O)c2cccc(C(=O)OC)c2-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)ccc1N(CC)CC(=O)OC.CCN(CC(=O)OC)c1ccccc1OCCOc1cc(NC(=O)C2C[N+](=c3ccc4c(-c5ccccc5C(=O)[O-])c5ccc(N6CCC6)cc5oc-4c3)C2)ccc1N(CC)CC(=O)OC.CCN(CC(=O)OC)c1ccccc1OCCOc1cc(NCc2cc(C)c(-c3c4ccc(=[N+]5CCC5)cc-4oc4cc(N5CCC5)ccc34)c(C(=O)[O-])c2)ccc1N(CC)CC(=O)OC.CN(CC(=O)O)c1ccccc1OCCOc1cc(N(C)C(=O)c2cccc(C(=O)O)c2-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)ccc1N(C)CC(=O)O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of 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?
The InChIKey is FVLBWYBDZXPUEL-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H58N5O10.C52H57N5O9.C51H53N5O10.C48H47N5O10.7CO2/c1-7-55(33-48(59)63-4)42-16-9-10-17-44(42)66-28-29-67-47-30-35(20-23-43(47)56(8-2)34-49(60)64-5)54(3)52(61)40-14-11-15-41(53(62)65-6)51(40)50-38-21-18-36(57-24-12-25-57)31-45(38)68-46-32-37(19-22-39(46)50)58-26-13-27-58;1-6-54(32-48(58)62-4)42-12-8-9-13-44(42)64-24-25-65-47-28-36(14-19-43(47)55(7-2)33-49(59)63-5)53-31-35-26-34(3)50(41(27-35)52(60)61)51-39-17-15-37(56-20-10-21-56)29-45(39)66-46-30-38(16-18-40(46)51)57-22-11-23-57;1-5-53(31-47(57)62-3)41-14-9-10-15-43(41)64-24-25-65-46-26-34(16-21-42(46)54(6-2)32-48(58)63-4)52-50(59)33-29-56(30-33)36-18-20-40-45(28-36)66-44-27-35(55-22-11-23-55)17-19-39(44)49(40)37-12-7-8-13-38(37)51(60)61;1-49(28-43(54)55)37-11-4-5-12-39(37)61-23-24-62-42-25-30(15-18-38(42)50(2)29-44(56)57)51(3)47(58)35-9-6-10-36(48(59)60)46(35)45-33-16-13-31(52-19-7-20-52)26-40(33)63-41-27-32(14-17-34(41)45)53-21-8-22-53;7*2-1-3/h9-11,14-23,30-32H,7-8,12-13,24-29,33-34H2,1-6H3;8-9,12-19,26-30,53H,6-7,10-11,20-25,31-33H2,1-5H3;7-10,12-21,26-28,33H,5-6,11,22-25,29-32H2,1-4H3,(H-,52,59,60,61);4-6,9-18,25-27H,7-8,19-24,28-29H2,1-3H3,(H2-,54,55,56,57,59,60);;;;;;;/q+1;;;;;;;;;;/p+1.
What are the key properties of 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?
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 has a molecular weight of 3880.14 g/mol, XLogP of 20.70, 71 rotatable bonds, 5 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167570441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).