[9-(4-amino-2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium;[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;(2,5-dioxopyrrolidin-1-yl) 5-[2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]pentanoate;10-dodecyl-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine;1-ethenyl-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium;methyl thiocyanate;(2E)-1,1,3-trimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole

C193H220N18O13S+8 — CID 157294418

About [9-(4-amino-2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium;[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;(2,5-dioxopyrrolidin-1-yl) 5-[2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]pentanoate;10-dodecyl-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine;1-ethenyl-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium;methyl thiocyanate;(2E)-1,1,3-trimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole

[9-(4-amino-2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium;[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;(2,5-dioxopyrrolidin-1-yl) 5-[2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]pentanoate;10-dodecyl-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine;1-ethenyl-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium;methyl thiocyanate;(2E)-1,1,3-trimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole (PubChem CID 157294418) has the molecular formula C193H220N18O13S+8 and a molecular weight of 3032.06 g/mol. Its IUPAC name is [9-(4-amino-2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium;[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;(2,5-dioxopyrrolidin-1-yl) 5-[2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]pentanoate;10-dodecyl-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine;1-ethenyl-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium;methyl thiocyanate;(2E)-1,1,3-trimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole.

Molecular Properties

• Compound Name: [9-(4-amino-2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium;[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;(2,5-dioxopyrrolidin-1-yl) 5-[2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]pentanoate;10-dodecyl-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine;1-ethenyl-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium;methyl thiocyanate;(2E)-1,1,3-trimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole
• PubChem CID: 157294418
• Molecular Formula: C193H220N18O13S+8
• Molecular Weight: 3032.06 g/mol
• Exact Mass: 3029.68
• IUPAC Name: [9-(4-amino-2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium;[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;(2,5-dioxopyrrolidin-1-yl) 5-[2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]pentanoate;10-dodecyl-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine;1-ethenyl-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium;methyl thiocyanate;(2E)-1,1,3-trimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole
• SMILES: C=C[n+]1ccc(-c2cc[n+](CC)cc2)cc1.CCCCCCCCCCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21.CCN(CC)c1ccc2c(-c3ccc(N)cc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN1C(=CC=CC2=[N+](CCCCC(=O)ON3C(=O)CCC3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CN1/C(=C/C=C/C=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.COC(=O)c1ccccc1-c1c2ccc(=[NH2+])cc-2oc2cc(N)ccc12.CSC#N
• InChI: InChI=1S/C37H37N2.C34H40N3O4.C29H44N3.C28H31N3O3.C28H30N2O3.C21H16N2O3.C14H16N2.C2H3NS/c1-36(2)32(38(5)30-24-22-26-16-12-14-18-28(26)34(30)36)20-10-8-7-9-11-21-33-37(3,4)35-29-19-15-13-17-27(29)23-25-31(35)39(33)6;1-6-35-26-16-9-7-14-24(26)33(2,3)28(35)18-13-19-29-34(4,5)25-15-8-10-17-27(25)36(29)23-12-11-20-32(40)41-37-30(38)21-22-31(37)39;1-6-7-8-9-10-11-12-13-14-15-20-32-28-22-26(30(2)3)18-16-24(28)21-25-17-19-27(31(4)5)23-29(25)32;1-5-30(6-2)19-10-13-22-25(16-19)34-26-17-20(31(7-3)8-4)11-14-23(26)27(22)21-12-9-18(29)15-24(21)28(32)33;1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20;1-3-15-9-5-13(6-10-15)14-7-11-16(4-2)12-8-14;1-4-2-3/h7-25H,1-6H3;7-10,13-19H,6,11-12,20-23H2,1-5H3;16-19,21-23H,6-15,20H2,1-5H3;9-17,29H,5-8H2,1-4H3,(H,32,33);9-18H,5-8H2,1-4H3;2-11,22H,23H2,1H3;3,5-12H,1,4H2,2H3;1H3/q3*+1;;;;+2;/p+3
• InChIKey: BBEGYIXLEVGOTK-UHFFFAOYSA-Q
• XLogP: 38.23
• TPSA: 348.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 45
• Heavy Atoms: 225
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3032.06
LogP ≤ 5	38.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-(4-amino-2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium;[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;(2,5-dioxopyrrolidin-1-yl) 5-[2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]pentanoate;10-dodecyl-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine;1-ethenyl-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium;methyl thiocyanate;(2E)-1,1,3-trimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole?

The IUPAC name of [9-(4-amino-2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium;[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;(2,5-dioxopyrrolidin-1-yl) 5-[2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]pentanoate;10-dodecyl-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine;1-ethenyl-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium;methyl thiocyanate;(2E)-1,1,3-trimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole (CID 157294418) is [9-(4-amino-2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium;[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;(2,5-dioxopyrrolidin-1-yl) 5-[2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]pentanoate;10-dodecyl-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine;1-ethenyl-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium;methyl thiocyanate;(2E)-1,1,3-trimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole.

What is the SMILES notation for [9-(4-amino-2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium;[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;(2,5-dioxopyrrolidin-1-yl) 5-[2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]pentanoate;10-dodecyl-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine;1-ethenyl-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium;methyl thiocyanate;(2E)-1,1,3-trimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole?

The canonical SMILES for [9-(4-amino-2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium;[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;(2,5-dioxopyrrolidin-1-yl) 5-[2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]pentanoate;10-dodecyl-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine;1-ethenyl-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium;methyl thiocyanate;(2E)-1,1,3-trimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole is C=C[n+]1ccc(-c2cc[n+](CC)cc2)cc1.CCCCCCCCCCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21.CCN(CC)c1ccc2c(-c3ccc(N)cc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN1C(=CC=CC2=[N+](CCCCC(=O)ON3C(=O)CCC3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CN1/C(=C/C=C/C=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.COC(=O)c1ccccc1-c1c2ccc(=[NH2+])cc-2oc2cc(N)ccc12.CSC#N.

What is the InChIKey of [9-(4-amino-2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium;[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;(2,5-dioxopyrrolidin-1-yl) 5-[2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]pentanoate;10-dodecyl-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine;1-ethenyl-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium;methyl thiocyanate;(2E)-1,1,3-trimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole?

The InChIKey is BBEGYIXLEVGOTK-UHFFFAOYSA-Q. The full InChI is InChI=1S/C37H37N2.C34H40N3O4.C29H44N3.C28H31N3O3.C28H30N2O3.C21H16N2O3.C14H16N2.C2H3NS/c1-36(2)32(38(5)30-24-22-26-16-12-14-18-28(26)34(30)36)20-10-8-7-9-11-21-33-37(3,4)35-29-19-15-13-17-27(29)23-25-31(35)39(33)6;1-6-35-26-16-9-7-14-24(26)33(2,3)28(35)18-13-19-29-34(4,5)25-15-8-10-17-27(25)36(29)23-12-11-20-32(40)41-37-30(38)21-22-31(37)39;1-6-7-8-9-10-11-12-13-14-15-20-32-28-22-26(30(2)3)18-16-24(28)21-25-17-19-27(31(4)5)23-29(25)32;1-5-30(6-2)19-10-13-22-25(16-19)34-26-17-20(31(7-3)8-4)11-14-23(26)27(22)21-12-9-18(29)15-24(21)28(32)33;1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20;1-3-15-9-5-13(6-10-15)14-7-11-16(4-2)12-8-14;1-4-2-3/h7-25H,1-6H3;7-10,13-19H,6,11-12,20-23H2,1-5H3;16-19,21-23H,6-15,20H2,1-5H3;9-17,29H,5-8H2,1-4H3,(H,32,33);9-18H,5-8H2,1-4H3;2-11,22H,23H2,1H3;3,5-12H,1,4H2,2H3;1H3/q3*+1;;;;+2;/p+3.

What are the key properties of [9-(4-amino-2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium;[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;(2,5-dioxopyrrolidin-1-yl) 5-[2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]pentanoate;10-dodecyl-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine;1-ethenyl-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium;methyl thiocyanate;(2E)-1,1,3-trimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole?

[9-(4-amino-2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium;[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;(2,5-dioxopyrrolidin-1-yl) 5-[2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]pentanoate;10-dodecyl-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine;1-ethenyl-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium;methyl thiocyanate;(2E)-1,1,3-trimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole has a molecular weight of 3032.06 g/mol, XLogP of 38.23, 45 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [9-(4-amino-2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium;[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;(2,5-dioxopyrrolidin-1-yl) 5-[2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]pentanoate;10-dodecyl-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine;1-ethenyl-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium;methyl thiocyanate;(2E)-1,1,3-trimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole is sourced from PubChem (CID 157294418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).