bis(2-[(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol);benzyl(trimethyl)azanium;bis(1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate);bromide

C112H118BrF10N5O16S4 — CID 162066285

About bis(2-[(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol);benzyl(trimethyl)azanium;bis(1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate);bromide

bis(2-[(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol);benzyl(trimethyl)azanium;bis(1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate);bromide (PubChem CID 162066285) has the molecular formula C112H118BrF10N5O16S4 and a molecular weight of 2188.35 g/mol. Its IUPAC name is bis(2-[(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol);benzyl(trimethyl)azanium;bis(1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate);bromide.

Molecular Properties

• Compound Name: bis(2-[(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol);benzyl(trimethyl)azanium;bis(1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate);bromide
• PubChem CID: 162066285
• Molecular Formula: C112H118BrF10N5O16S4
• Molecular Weight: 2188.35 g/mol
• Exact Mass: 2185.65
• IUPAC Name: bis(2-[(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol);benzyl(trimethyl)azanium;bis(1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate);bromide
• SMILES: CC1(C)C(/C=C/C2=C(S(=O)(=O)c3ccccc3)/C(=C/C=C3/N(CCO)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCO)c2ccc3ccccc3c21.CC1(C)C(/C=C/C2=C(S(=O)(=O)c3ccccc3)/C(=C/C=C3/N(CCO)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCO)c2ccc3ccccc3c21.C[N+](C)(C)Cc1ccccc1.O=S(=O)([O-])C(F)(F)C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(O)C(F)(F)F.[Br-]
• InChI: InChI=1S/2C48H49N2O4S.C10H16N.2C3H3F5O4S.BrH/c2*1-47(2)42(49(29-31-51)40-25-21-33-13-8-10-19-38(33)44(40)47)27-23-35-15-12-16-36(46(35)55(53,54)37-17-6-5-7-18-37)24-28-43-48(3,4)45-39-20-11-9-14-34(39)22-26-41(45)50(43)30-32-52;1-11(2,3)9-10-7-5-4-6-8-10;2*4-2(5,6)1(9)3(7,8)13(10,11)12;/h2*5-11,13-14,17-28,51-52H,12,15-16,29-32H2,1-4H3;4-8H,9H2,1-3H3;2*1,9H,(H,10,11,12);1H/q3*+1;;;/p-3
• InChIKey: CBUNAZXVMBQXKZ-UHFFFAOYSA-K
• XLogP: 17.85
• TPSA: 316.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2188.35
LogP ≤ 5	17.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-[(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol);benzyl(trimethyl)azanium;bis(1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate);bromide?

The IUPAC name of bis(2-[(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol);benzyl(trimethyl)azanium;bis(1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate);bromide (CID 162066285) is bis(2-[(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol);benzyl(trimethyl)azanium;bis(1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate);bromide.

What is the SMILES notation for bis(2-[(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol);benzyl(trimethyl)azanium;bis(1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate);bromide?

The canonical SMILES for bis(2-[(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol);benzyl(trimethyl)azanium;bis(1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate);bromide is CC1(C)C(/C=C/C2=C(S(=O)(=O)c3ccccc3)/C(=C/C=C3/N(CCO)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCO)c2ccc3ccccc3c21.CC1(C)C(/C=C/C2=C(S(=O)(=O)c3ccccc3)/C(=C/C=C3/N(CCO)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCO)c2ccc3ccccc3c21.C[N+](C)(C)Cc1ccccc1.O=S(=O)([O-])C(F)(F)C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(O)C(F)(F)F.[Br-].

What is the InChIKey of bis(2-[(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol);benzyl(trimethyl)azanium;bis(1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate);bromide?

The InChIKey is CBUNAZXVMBQXKZ-UHFFFAOYSA-K. The full InChI is InChI=1S/2C48H49N2O4S.C10H16N.2C3H3F5O4S.BrH/c2*1-47(2)42(49(29-31-51)40-25-21-33-13-8-10-19-38(33)44(40)47)27-23-35-15-12-16-36(46(35)55(53,54)37-17-6-5-7-18-37)24-28-43-48(3,4)45-39-20-11-9-14-34(39)22-26-41(45)50(43)30-32-52;1-11(2,3)9-10-7-5-4-6-8-10;2*4-2(5,6)1(9)3(7,8)13(10,11)12;/h2*5-11,13-14,17-28,51-52H,12,15-16,29-32H2,1-4H3;4-8H,9H2,1-3H3;2*1,9H,(H,10,11,12);1H/q3*+1;;;/p-3.

What are the key properties of bis(2-[(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol);benzyl(trimethyl)azanium;bis(1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate);bromide?

bis(2-[(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol);benzyl(trimethyl)azanium;bis(1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate);bromide has a molecular weight of 2188.35 g/mol, XLogP of 17.85, 24 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol);benzyl(trimethyl)azanium;bis(1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate);bromide is sourced from PubChem (CID 162066285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).