[4-[(2E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]-2-phenylethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]-1-phenylethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2E)-2-[(2E)-2-[2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanyl-3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;ethane;methanesulfonate;(2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2-methyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;tetrahexafluorophosphate

C148H189F24N10O11P4S3+ — CID 158875058

IUPAC[4-[(2E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]-2-phenylethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]-1-phenylethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2E)-2-[(2E)-2-[2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanyl-3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;ethane;methanesulfonate;(2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2-methyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;tetrahexafluorophosphate
SMILESCC.CN(C(=O)OCc1ccc[n+](C)c1)C1=C(/C=C(\c2ccccc2)c2ccc(N(C)C)cc2)CC/C1=C\C(=C1C=CC(=[N+](C)C)C=C1)c1ccccc1.COCCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCCOC)c4ccc(OC)cc4C3(C)C)=C2SC(c2cc[n+](C)cc2)C(C)(C)C)C(C)(C)c2cc(C)ccc21.COCCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCCOC)c4ccc(OC)cc4C3(C)C)=C2SC(c2cc[n+](C)cc2)C(C)C)C(C)(C)c2cc(C)ccc21.CS(=O)(=O)[O-].F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C50H67N3O3S.C49H65N3O3S.C46H48N4O2.C2H6.CH4O3S.4F6P/c1-35-15-21-42-40(33-35)49(5,6)44(52(42)27-13-31-54-10)23-18-36-16-17-37(46(36)57-47(48(2,3)4)38-25-29-51(9)30-26-38)19-24-45-50(7,8)41-34-39(56-12)20-22-43(41)53(45)28-14-32-55-11;1-34(2)46(38-24-28-50(8)29-25-38)56-47-36(17-22-44-48(4,5)40-32-35(3)14-20-42(40)51(44)26-12-30-53-9)15-16-37(47)18-23-45-49(6,7)41-33-39(55-11)19-21-43(41)52(45)27-13-31-54-10;1-47(2)41-25-21-37(22-26-41)43(35-15-9-7-10-16-35)30-39-19-20-40(45(39)50(6)46(51)52-33-34-14-13-29-49(5)32-34)31-44(36-17-11-8-12-18-36)38-23-27-42(28-24-38)48(3)4;1-2;1-5(2,3)4;4*1-7(2,3,4,5)6/h15,18-26,29-30,33-34,47H,13-14,16-17,27-28,31-32H2,1-12H3;14,17-25,28-29,32-34,46H,12-13,15-16,26-27,30-31H2,1-11H3;7-18,21-32H,19-20,33H2,1-6H3;1-2H3;1H3,(H,2,3,4);;;;/q3*+2;;;4*-1/p-1
InChIKeyXOUMZEYTBKZXAN-UHFFFAOYSA-M
MW2960.25 g/mol
LogP43.89
Rot. Bonds40

About [4-[(2E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]-2-phenylethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]-1-phenylethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2E)-2-[(2E)-2-[2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanyl-3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;ethane;methanesulfonate;(2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2-methyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;tetrahexafluorophosphate

[4-[(2E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]-2-phenylethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]-1-phenylethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2E)-2-[(2E)-2-[2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanyl-3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;ethane;methanesulfonate;(2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2-methyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;tetrahexafluorophosphate (PubChem CID 158875058) has the molecular formula C148H189F24N10O11P4S3+ and a molecular weight of 2960.25 g/mol. Its IUPAC name is [4-[(2E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]-2-phenylethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]-1-phenylethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2E)-2-[(2E)-2-[2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanyl-3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;ethane;methanesulfonate;(2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2-methyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;tetrahexafluorophosphate.

Molecular Properties

Compound Name[4-[(2E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]-2-phenylethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]-1-phenylethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2E)-2-[(2E)-2-[2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanyl-3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;ethane;methanesulfonate;(2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2-methyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;tetrahexafluorophosphate
PubChem CID158875058
Molecular FormulaC148H189F24N10O11P4S3+
Molecular Weight2960.25 g/mol
Exact Mass2958.23
IUPAC Name[4-[(2E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]-2-phenylethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]-1-phenylethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2E)-2-[(2E)-2-[2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanyl-3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;ethane;methanesulfonate;(2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2-methyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;tetrahexafluorophosphate
SMILESCC.CN(C(=O)OCc1ccc[n+](C)c1)C1=C(/C=C(\c2ccccc2)c2ccc(N(C)C)cc2)CC/C1=C\C(=C1C=CC(=[N+](C)C)C=C1)c1ccccc1.COCCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCCOC)c4ccc(OC)cc4C3(C)C)=C2SC(c2cc[n+](C)cc2)C(C)(C)C)C(C)(C)c2cc(C)ccc21.COCCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCCOC)c4ccc(OC)cc4C3(C)C)=C2SC(c2cc[n+](C)cc2)C(C)C)C(C)(C)c2cc(C)ccc21.CS(=O)(=O)[O-].F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C50H67N3O3S.C49H65N3O3S.C46H48N4O2.C2H6.CH4O3S.4F6P/c1-35-15-21-42-40(33-35)49(5,6)44(52(42)27-13-31-54-10)23-18-36-16-17-37(46(36)57-47(48(2,3)4)38-25-29-51(9)30-26-38)19-24-45-50(7,8)41-34-39(56-12)20-22-43(41)53(45)28-14-32-55-11;1-34(2)46(38-24-28-50(8)29-25-38)56-47-36(17-22-44-48(4,5)40-32-35(3)14-20-42(40)51(44)26-12-30-53-9)15-16-37(47)18-23-45-49(6,7)41-33-39(55-11)19-21-43(41)52(45)27-13-31-54-10;1-47(2)41-25-21-37(22-26-41)43(35-15-9-7-10-16-35)30-39-19-20-40(45(39)50(6)46(51)52-33-34-14-13-29-49(5)32-34)31-44(36-17-11-8-12-18-36)38-23-27-42(28-24-38)48(3)4;1-2;1-5(2,3)4;4*1-7(2,3,4,5)6/h15,18-26,29-30,33-34,47H,13-14,16-17,27-28,31-32H2,1-12H3;14,17-25,28-29,32-34,46H,12-13,15-16,26-27,30-31H2,1-11H3;7-18,21-32H,19-20,33H2,1-6H3;1-2H3;1H3,(H,2,3,4);;;;/q3*+2;;;4*-1/p-1
InChIKeyXOUMZEYTBKZXAN-UHFFFAOYSA-M
XLogP43.89
TPSA172.51 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds40
Heavy Atoms200
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002960.25
LogP ≤ 543.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[(2E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]-2-phenylethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]-1-phenylethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2E)-2-[(2E)-2-[2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanyl-3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;ethane;methanesulfonate;(2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2-methyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;tetrahexafluorophosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(2E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]-2-phenylethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]-1-phenylethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2E)-2-[(2E)-2-[2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanyl-3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;ethane;methanesulfonate;(2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2-methyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;tetrahexafluorophosphate?
The IUPAC name of [4-[(2E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]-2-phenylethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]-1-phenylethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2E)-2-[(2E)-2-[2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanyl-3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;ethane;methanesulfonate;(2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2-methyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;tetrahexafluorophosphate (CID 158875058) is [4-[(2E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]-2-phenylethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]-1-phenylethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2E)-2-[(2E)-2-[2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanyl-3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;ethane;methanesulfonate;(2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2-methyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;tetrahexafluorophosphate.
What is the SMILES notation for [4-[(2E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]-2-phenylethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]-1-phenylethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2E)-2-[(2E)-2-[2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanyl-3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;ethane;methanesulfonate;(2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2-methyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;tetrahexafluorophosphate?
The canonical SMILES for [4-[(2E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]-2-phenylethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]-1-phenylethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2E)-2-[(2E)-2-[2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanyl-3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;ethane;methanesulfonate;(2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2-methyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;tetrahexafluorophosphate is CC.CN(C(=O)OCc1ccc[n+](C)c1)C1=C(/C=C(\c2ccccc2)c2ccc(N(C)C)cc2)CC/C1=C\C(=C1C=CC(=[N+](C)C)C=C1)c1ccccc1.COCCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCCOC)c4ccc(OC)cc4C3(C)C)=C2SC(c2cc[n+](C)cc2)C(C)(C)C)C(C)(C)c2cc(C)ccc21.COCCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCCOC)c4ccc(OC)cc4C3(C)C)=C2SC(c2cc[n+](C)cc2)C(C)C)C(C)(C)c2cc(C)ccc21.CS(=O)(=O)[O-].F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of [4-[(2E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]-2-phenylethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]-1-phenylethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2E)-2-[(2E)-2-[2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanyl-3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;ethane;methanesulfonate;(2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2-methyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;tetrahexafluorophosphate?
The InChIKey is XOUMZEYTBKZXAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C50H67N3O3S.C49H65N3O3S.C46H48N4O2.C2H6.CH4O3S.4F6P/c1-35-15-21-42-40(33-35)49(5,6)44(52(42)27-13-31-54-10)23-18-36-16-17-37(46(36)57-47(48(2,3)4)38-25-29-51(9)30-26-38)19-24-45-50(7,8)41-34-39(56-12)20-22-43(41)53(45)28-14-32-55-11;1-34(2)46(38-24-28-50(8)29-25-38)56-47-36(17-22-44-48(4,5)40-32-35(3)14-20-42(40)51(44)26-12-30-53-9)15-16-37(47)18-23-45-49(6,7)41-33-39(55-11)19-21-43(41)52(45)27-13-31-54-10;1-47(2)41-25-21-37(22-26-41)43(35-15-9-7-10-16-35)30-39-19-20-40(45(39)50(6)46(51)52-33-34-14-13-29-49(5)32-34)31-44(36-17-11-8-12-18-36)38-23-27-42(28-24-38)48(3)4;1-2;1-5(2,3)4;4*1-7(2,3,4,5)6/h15,18-26,29-30,33-34,47H,13-14,16-17,27-28,31-32H2,1-12H3;14,17-25,28-29,32-34,46H,12-13,15-16,26-27,30-31H2,1-11H3;7-18,21-32H,19-20,33H2,1-6H3;1-2H3;1H3,(H,2,3,4);;;;/q3*+2;;;4*-1/p-1.
What are the key properties of [4-[(2E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]-2-phenylethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]-1-phenylethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2E)-2-[(2E)-2-[2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanyl-3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;ethane;methanesulfonate;(2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2-methyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;tetrahexafluorophosphate?
[4-[(2E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]-2-phenylethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]-1-phenylethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2E)-2-[(2E)-2-[2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanyl-3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;ethane;methanesulfonate;(2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2-methyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;tetrahexafluorophosphate has a molecular weight of 2960.25 g/mol, XLogP of 43.89, 40 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]-2-phenylethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]-1-phenylethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2E)-2-[(2E)-2-[2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanyl-3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;ethane;methanesulfonate;(2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2-methyl-1-(1-methylpyridin-1-ium-4-yl)propyl]sulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole;tetrahexafluorophosphate is sourced from PubChem (CID 158875058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).