(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(pentylcarbamoyl)-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid

C49H59F3N3O4S+ — CID 89409638

IUPAC(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(pentylcarbamoyl)-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid
SMILESCCCCCNC(=O)C1CC(/C=C/C2=[N+](CCCC)c3ccccc3C2(C)C)=C(c2c(F)cc(F)cc2F)/C(=C/C=C2/N(CCC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C1
InChIInChI=1S/C49H58F3N3O4S/c1-8-11-15-24-53-47(56)34-27-32(18-22-43-48(4,5)37-16-13-14-17-41(37)55(43)26-12-9-2)45(46-39(51)29-35(50)30-40(46)52)33(28-34)19-23-44-49(6,7)38-31-36(60(57,58)59)20-21-42(38)54(44)25-10-3/h13-14,16-23,29-31,34H,8-12,15,24-28H2,1-7H3,(H-,53,56,57,58,59)/p+1
InChIKeyKRSAEJZZAKNDIF-UHFFFAOYSA-O
MW843.09 g/mol
LogP11.27
Rot. Bonds15

About (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(pentylcarbamoyl)-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid

(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(pentylcarbamoyl)-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid (PubChem CID 89409638) has the molecular formula C49H59F3N3O4S+ and a molecular weight of 843.09 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(pentylcarbamoyl)-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid.

Molecular Properties

Compound Name(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(pentylcarbamoyl)-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid
PubChem CID89409638
Molecular FormulaC49H59F3N3O4S+
Molecular Weight843.09 g/mol
Exact Mass842.42
IUPAC Name(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(pentylcarbamoyl)-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid
SMILESCCCCCNC(=O)C1CC(/C=C/C2=[N+](CCCC)c3ccccc3C2(C)C)=C(c2c(F)cc(F)cc2F)/C(=C/C=C2/N(CCC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C1
InChIInChI=1S/C49H58F3N3O4S/c1-8-11-15-24-53-47(56)34-27-32(18-22-43-48(4,5)37-16-13-14-17-41(37)55(43)26-12-9-2)45(46-39(51)29-35(50)30-40(46)52)33(28-34)19-23-44-49(6,7)38-31-36(60(57,58)59)20-21-42(38)54(44)25-10-3/h13-14,16-23,29-31,34H,8-12,15,24-28H2,1-7H3,(H-,53,56,57,58,59)/p+1
InChIKeyKRSAEJZZAKNDIF-UHFFFAOYSA-O
XLogP11.27
TPSA89.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.09
LogP ≤ 511.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(pentylcarbamoyl)-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid?
The IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(pentylcarbamoyl)-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid (CID 89409638) is (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(pentylcarbamoyl)-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid.
What is the SMILES notation for (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(pentylcarbamoyl)-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid?
The canonical SMILES for (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(pentylcarbamoyl)-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid is CCCCCNC(=O)C1CC(/C=C/C2=[N+](CCCC)c3ccccc3C2(C)C)=C(c2c(F)cc(F)cc2F)/C(=C/C=C2/N(CCC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C1.
What is the InChIKey of (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(pentylcarbamoyl)-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid?
The InChIKey is KRSAEJZZAKNDIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H58F3N3O4S/c1-8-11-15-24-53-47(56)34-27-32(18-22-43-48(4,5)37-16-13-14-17-41(37)55(43)26-12-9-2)45(46-39(51)29-35(50)30-40(46)52)33(28-34)19-23-44-49(6,7)38-31-36(60(57,58)59)20-21-42(38)54(44)25-10-3/h13-14,16-23,29-31,34H,8-12,15,24-28H2,1-7H3,(H-,53,56,57,58,59)/p+1.
What are the key properties of (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(pentylcarbamoyl)-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid?
(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(pentylcarbamoyl)-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid has a molecular weight of 843.09 g/mol, XLogP of 11.27, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(pentylcarbamoyl)-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid is sourced from PubChem (CID 89409638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).