sodium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;hydride;2-[4-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-6-(4-hydroxyhexyl)-1,3-dioxan-2-yl]phenol;methane;bis(4-methylbenzenesulfonate)

C160H192ClN4NaO22S2 — CID 158664563

About sodium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;hydride;2-[4-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-6-(4-hydroxyhexyl)-1,3-dioxan-2-yl]phenol;methane;bis(4-methylbenzenesulfonate)

sodium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;hydride;2-[4-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-6-(4-hydroxyhexyl)-1,3-dioxan-2-yl]phenol;methane;bis(4-methylbenzenesulfonate) (PubChem CID 158664563) has the molecular formula C160H192ClN4NaO22S2 and a molecular weight of 2645.88 g/mol. Its IUPAC name is sodium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;hydride;2-[4-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-6-(4-hydroxyhexyl)-1,3-dioxan-2-yl]phenol;methane;bis(4-methylbenzenesulfonate).

Molecular Properties

• Compound Name: sodium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;hydride;2-[4-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-6-(4-hydroxyhexyl)-1,3-dioxan-2-yl]phenol;methane;bis(4-methylbenzenesulfonate)
• PubChem CID: 158664563
• Molecular Formula: C160H192ClN4NaO22S2
• Molecular Weight: 2645.88 g/mol
• Exact Mass: 2643.31
• IUPAC Name: sodium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;hydride;2-[4-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-6-(4-hydroxyhexyl)-1,3-dioxan-2-yl]phenol;methane;bis(4-methylbenzenesulfonate)
• SMILES: C.CCC(O)CCCC1CC(CCC2CC(CC(O)CC)OC(c3ccccc3OC3=C(/C=C/C4=[N+](C)c5ccc6ccccc6c5C4(C)C)CCC/C3=C\C=C3\N(C)c4ccc5ccccc5c4C3(C)C)O2)OC(c2ccccc2O)O1.CCC(O)CCCC1CC(CCCC(O)CC2CC(CC)OC(c3ccccc3O)O2)OC(c2ccccc2O)O1.CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.[H-].[Na+]
• InChI: InChI=1S/C72H84N2O8.C40H40ClN2.C33H48O8.2C7H8O3S.CH4.Na.H/c1-9-50(75)25-20-26-52-44-53(79-69(78-52)58-29-15-17-31-62(58)77)37-38-54-45-55(43-51(76)10-2)81-70(80-54)59-30-16-18-32-63(59)82-68-48(35-41-64-71(3,4)66-56-27-13-11-21-46(56)33-39-60(66)73(64)7)23-19-24-49(68)36-42-65-72(5,6)67-57-28-14-12-22-47(57)34-40-61(67)74(65)8;1-39(2)34(42(5)32-22-18-26-12-7-9-16-30(26)36(32)39)24-20-28-14-11-15-29(38(28)41)21-25-35-40(3,4)37-31-17-10-8-13-27(31)19-23-33(37)43(35)6;1-3-22(34)11-9-13-25-21-26(40-33(39-25)29-16-6-8-18-31(29)37)14-10-12-23(35)19-27-20-24(4-2)38-32(41-27)28-15-5-7-17-30(28)36;2*1-6-2-4-7(5-3-6)11(8,9)10;;;/h11-18,21-22,27-36,39-42,50-55,69-70,75-76H,9-10,19-20,23-26,37-38,43-45H2,1-8H3;7-10,12-13,16-25H,11,14-15H2,1-6H3;5-8,15-18,22-27,32-37H,3-4,9-14,19-21H2,1-2H3;2*2-5H,1H3,(H,8,9,10);1H4;;/q;+1;;;;;+1;-1/p-1
• InChIKey: ZDDGHWLOLGLTKH-UHFFFAOYSA-M
• XLogP: 32.38
• TPSA: 351.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 37
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2645.88
LogP ≤ 5	32.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;hydride;2-[4-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-6-(4-hydroxyhexyl)-1,3-dioxan-2-yl]phenol;methane;bis(4-methylbenzenesulfonate)?

The IUPAC name of sodium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;hydride;2-[4-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-6-(4-hydroxyhexyl)-1,3-dioxan-2-yl]phenol;methane;bis(4-methylbenzenesulfonate) (CID 158664563) is sodium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;hydride;2-[4-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-6-(4-hydroxyhexyl)-1,3-dioxan-2-yl]phenol;methane;bis(4-methylbenzenesulfonate).

What is the SMILES notation for sodium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;hydride;2-[4-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-6-(4-hydroxyhexyl)-1,3-dioxan-2-yl]phenol;methane;bis(4-methylbenzenesulfonate)?

The canonical SMILES for sodium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;hydride;2-[4-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-6-(4-hydroxyhexyl)-1,3-dioxan-2-yl]phenol;methane;bis(4-methylbenzenesulfonate) is C.CCC(O)CCCC1CC(CCC2CC(CC(O)CC)OC(c3ccccc3OC3=C(/C=C/C4=[N+](C)c5ccc6ccccc6c5C4(C)C)CCC/C3=C\C=C3\N(C)c4ccc5ccccc5c4C3(C)C)O2)OC(c2ccccc2O)O1.CCC(O)CCCC1CC(CCCC(O)CC2CC(CC)OC(c3ccccc3O)O2)OC(c2ccccc2O)O1.CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.[H-].[Na+].

What is the InChIKey of sodium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;hydride;2-[4-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-6-(4-hydroxyhexyl)-1,3-dioxan-2-yl]phenol;methane;bis(4-methylbenzenesulfonate)?

The InChIKey is ZDDGHWLOLGLTKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C72H84N2O8.C40H40ClN2.C33H48O8.2C7H8O3S.CH4.Na.H/c1-9-50(75)25-20-26-52-44-53(79-69(78-52)58-29-15-17-31-62(58)77)37-38-54-45-55(43-51(76)10-2)81-70(80-54)59-30-16-18-32-63(59)82-68-48(35-41-64-71(3,4)66-56-27-13-11-21-46(56)33-39-60(66)73(64)7)23-19-24-49(68)36-42-65-72(5,6)67-57-28-14-12-22-47(57)34-40-61(67)74(65)8;1-39(2)34(42(5)32-22-18-26-12-7-9-16-30(26)36(32)39)24-20-28-14-11-15-29(38(28)41)21-25-35-40(3,4)37-31-17-10-8-13-27(31)19-23-33(37)43(35)6;1-3-22(34)11-9-13-25-21-26(40-33(39-25)29-16-6-8-18-31(29)37)14-10-12-23(35)19-27-20-24(4-2)38-32(41-27)28-15-5-7-17-30(28)36;2*1-6-2-4-7(5-3-6)11(8,9)10;;;/h11-18,21-22,27-36,39-42,50-55,69-70,75-76H,9-10,19-20,23-26,37-38,43-45H2,1-8H3;7-10,12-13,16-25H,11,14-15H2,1-6H3;5-8,15-18,22-27,32-37H,3-4,9-14,19-21H2,1-2H3;2*2-5H,1H3,(H,8,9,10);1H4;;/q;+1;;;;;+1;-1/p-1.

What are the key properties of sodium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;hydride;2-[4-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-6-(4-hydroxyhexyl)-1,3-dioxan-2-yl]phenol;methane;bis(4-methylbenzenesulfonate)?

sodium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;hydride;2-[4-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-6-(4-hydroxyhexyl)-1,3-dioxan-2-yl]phenol;methane;bis(4-methylbenzenesulfonate) has a molecular weight of 2645.88 g/mol, XLogP of 32.38, 37 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;hydride;2-[4-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-6-(4-hydroxyhexyl)-1,3-dioxan-2-yl]phenol;methane;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 158664563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).