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

C191H191ClN12O32 — CID 158022998

IUPAC2-[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
SMILESC.C.C.C.CC(C)(C)c1ccc(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1.CC1C[N+](=c2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(N5CCC5)cc4oc-3c2)C1.CCC1CN(c2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(=[N+]5CC(C)C5)cc-4oc3c2)C1.O=C(CC1C(=O)CCC1=O)c1ccc(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1.O=C(CCCOCCOCCCCCCCl)c1ccc(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1.O=C([O-])c1ccccc1-c1c2ccc(=[N+]3CCC3)cc-2oc2cc(N3CCC3)ccc12.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C38H43ClN2O6.C33H28N2O6.C30H30N2O3.C29H28N2O3.C27H24N2O3.C26H22N2O3.4CO2.4CH4/c39-15-3-1-2-4-20-45-22-23-46-21-5-8-34(42)27-9-12-30(38(43)44)33(24-27)37-31-13-10-28(40-16-6-17-40)25-35(31)47-36-26-29(11-14-32(36)37)41-18-7-19-41;36-27-9-10-28(37)26(27)18-29(38)19-3-6-22(33(39)40)25(15-19)32-23-7-4-20(34-11-1-12-34)16-30(23)41-31-17-21(5-8-24(31)32)35-13-2-14-35;1-30(2,3)19-6-9-22(29(33)34)25(16-19)28-23-10-7-20(31-12-4-13-31)17-26(23)35-27-18-21(8-11-24(27)28)32-14-5-15-32;1-3-19-16-31(17-19)21-9-11-25-27(13-21)34-26-12-20(30-14-18(2)15-30)8-10-24(26)28(25)22-6-4-5-7-23(22)29(32)33;1-17-15-29(16-17)19-8-10-23-25(14-19)32-24-13-18(28-11-4-12-28)7-9-22(24)26(23)20-5-2-3-6-21(20)27(30)31;29-26(30)20-6-2-1-5-19(20)25-21-9-7-17(27-11-3-12-27)15-23(21)31-24-16-18(8-10-22(24)25)28-13-4-14-28;4*2-1-3;;;;/h9-14,24-26H,1-8,15-23H2;3-8,15-17,26H,1-2,9-14,18H2;6-11,16-18H,4-5,12-15H2,1-3H3;4-13,18-19H,3,14-17H2,1-2H3;2-3,5-10,13-14,17H,4,11-12,15-16H2,1H3;1-2,5-10,15-16H,3-4,11-14H2;;;;;4*1H4
InChIKeyPGQYTHGRPBALOR-UHFFFAOYSA-N
MW3202.13 g/mol
LogP23.28
Rot. Bonds36

About 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

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 (PubChem CID 158022998) has the molecular formula C191H191ClN12O32 and a molecular weight of 3202.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID158022998
Molecular FormulaC191H191ClN12O32
Molecular Weight3202.13 g/mol
Exact Mass3199.34
IUPAC Name2-[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
SMILESC.C.C.C.CC(C)(C)c1ccc(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1.CC1C[N+](=c2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(N5CCC5)cc4oc-3c2)C1.CCC1CN(c2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(=[N+]5CC(C)C5)cc-4oc3c2)C1.O=C(CC1C(=O)CCC1=O)c1ccc(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1.O=C(CCCOCCOCCCCCCCl)c1ccc(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1.O=C([O-])c1ccccc1-c1c2ccc(=[N+]3CCC3)cc-2oc2cc(N3CCC3)ccc12.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C38H43ClN2O6.C33H28N2O6.C30H30N2O3.C29H28N2O3.C27H24N2O3.C26H22N2O3.4CO2.4CH4/c39-15-3-1-2-4-20-45-22-23-46-21-5-8-34(42)27-9-12-30(38(43)44)33(24-27)37-31-13-10-28(40-16-6-17-40)25-35(31)47-36-26-29(11-14-32(36)37)41-18-7-19-41;36-27-9-10-28(37)26(27)18-29(38)19-3-6-22(33(39)40)25(15-19)32-23-7-4-20(34-11-1-12-34)16-30(23)41-31-17-21(5-8-24(31)32)35-13-2-14-35;1-30(2,3)19-6-9-22(29(33)34)25(16-19)28-23-10-7-20(31-12-4-13-31)17-26(23)35-27-18-21(8-11-24(27)28)32-14-5-15-32;1-3-19-16-31(17-19)21-9-11-25-27(13-21)34-26-12-20(30-14-18(2)15-30)8-10-24(26)28(25)22-6-4-5-7-23(22)29(32)33;1-17-15-29(16-17)19-8-10-23-25(14-19)32-24-13-18(28-11-4-12-28)7-9-22(24)26(23)20-5-2-3-6-21(20)27(30)31;29-26(30)20-6-2-1-5-19(20)25-21-9-7-17(27-11-3-12-27)15-23(21)31-24-16-18(8-10-22(24)25)28-13-4-14-28;4*2-1-3;;;;/h9-14,24-26H,1-8,15-23H2;3-8,15-17,26H,1-2,9-14,18H2;6-11,16-18H,4-5,12-15H2,1-3H3;4-13,18-19H,3,14-17H2,1-2H3;2-3,5-10,13-14,17H,4,11-12,15-16H2,1H3;1-2,5-10,15-16H,3-4,11-14H2;;;;;4*1H4
InChIKeyPGQYTHGRPBALOR-UHFFFAOYSA-N
XLogP23.28
TPSA580.42 Ų
H-Bond Donors
H-Bond Acceptors38
Rotatable Bonds36
Heavy Atoms236
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003202.13
LogP ≤ 523.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

bis(2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate);2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate;tetrakis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)xanthen-9-yl]benzoate;2-[7-(3-fluoroazetidin-1-yl)-5,5-dimethyl-3-(3-methylazetidin-1-ium-1-ylidene)benzo[b][1]benzosilin-10-yl]benzoate;methane
CID 158524108
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-(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-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoic acid;carbon dioxide
CID 159243525
2-[3-[3-(carboxymethyl)azetidin-1-ium-1-ylidene]-6-[3-(carboxymethyl)azetidin-1-yl]xanthen-9-yl]benzoate
CID 140772601
2-[3-(3-methoxyazetidin-1-ium-1-ylidene)-6-(3-methoxyazetidin-1-yl)xanthen-9-yl]benzoate
CID 140772600
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate
CID 140772598
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;tetrakis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate
CID 158268270
2',7'-bis(azetidin-1-yl)-5-tert-butyl-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;2',7'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;bis(2',7'-bis(azetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one);5-tert-butyl-2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;tetrakis(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3-fluoroazetidin-1-yl)-5',5'-dimethyl-7'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;bis(2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one)
CID 159899374
2-[3-[3-[2-[2-[3-[4-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]azetidin-1-ium-1-ylidene]-6-(azetidin-1-yl)xanthen-9-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoic acid
CID 175633934
4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate
CID 158841209
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.C.CC(C)(C)c1ccc(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1.CC1C[N+](=c2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(N5CCC5)cc4oc-3c2)C1.CCC1CN(c2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(=[N+]5CC(C)C5)cc-4oc3c2)C1.O=C(CC1C(=O)CCC1=O)c1ccc(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1.O=C(CCCOCCOCCCCCCCl)c1ccc(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1.O=C([O-])c1ccccc1-c1c2ccc(=[N+]3CCC3)cc-2oc2cc(N3CCC3)ccc12.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]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?
The InChIKey is PGQYTHGRPBALOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43ClN2O6.C33H28N2O6.C30H30N2O3.C29H28N2O3.C27H24N2O3.C26H22N2O3.4CO2.4CH4/c39-15-3-1-2-4-20-45-22-23-46-21-5-8-34(42)27-9-12-30(38(43)44)33(24-27)37-31-13-10-28(40-16-6-17-40)25-35(31)47-36-26-29(11-14-32(36)37)41-18-7-19-41;36-27-9-10-28(37)26(27)18-29(38)19-3-6-22(33(39)40)25(15-19)32-23-7-4-20(34-11-1-12-34)16-30(23)41-31-17-21(5-8-24(31)32)35-13-2-14-35;1-30(2,3)19-6-9-22(29(33)34)25(16-19)28-23-10-7-20(31-12-4-13-31)17-26(23)35-27-18-21(8-11-24(27)28)32-14-5-15-32;1-3-19-16-31(17-19)21-9-11-25-27(13-21)34-26-12-20(30-14-18(2)15-30)8-10-24(26)28(25)22-6-4-5-7-23(22)29(32)33;1-17-15-29(16-17)19-8-10-23-25(14-19)32-24-13-18(28-11-4-12-28)7-9-22(24)26(23)20-5-2-3-6-21(20)27(30)31;29-26(30)20-6-2-1-5-19(20)25-21-9-7-17(27-11-3-12-27)15-23(21)31-24-16-18(8-10-22(24)25)28-13-4-14-28;4*2-1-3;;;;/h9-14,24-26H,1-8,15-23H2;3-8,15-17,26H,1-2,9-14,18H2;6-11,16-18H,4-5,12-15H2,1-3H3;4-13,18-19H,3,14-17H2,1-2H3;2-3,5-10,13-14,17H,4,11-12,15-16H2,1H3;1-2,5-10,15-16H,3-4,11-14H2;;;;;4*1H4.
What are the key properties of 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?
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 has a molecular weight of 3202.13 g/mol, XLogP of 23.28, 36 rotatable bonds, 0 hydrogen bond donors, and 38 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]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 is sourced from PubChem (CID 158022998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).