(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid

C44H50F3N2O9S3+ — CID 89409635

IUPAC(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
SMILESCC1(C)C(/C=C/C2=C(c3c(F)cc(F)cc3F)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccccc21
InChIInChI=1S/C44H49F3N2O9S3/c1-43(2)33-14-5-6-15-37(33)48(22-7-9-24-59(50,51)52)39(43)20-16-29-12-11-13-30(41(29)42-35(46)26-31(45)27-36(42)47)17-21-40-44(3,4)34-28-32(61(56,57)58)18-19-38(34)49(40)23-8-10-25-60(53,54)55/h5-6,14-21,26-28H,7-13,22-25H2,1-4H3,(H2-,50,51,52,53,54,55,56,57,58)/p+1
InChIKeyWKAGQMRQEGCBKJ-UHFFFAOYSA-O
MW904.08 g/mol
LogP8.86
Rot. Bonds15

About (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid

(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid (PubChem CID 89409635) has the molecular formula C44H50F3N2O9S3+ and a molecular weight of 904.08 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid.

Molecular Properties

Compound Name(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
PubChem CID89409635
Molecular FormulaC44H50F3N2O9S3+
Molecular Weight904.08 g/mol
Exact Mass903.26
IUPAC Name(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
SMILESCC1(C)C(/C=C/C2=C(c3c(F)cc(F)cc3F)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccccc21
InChIInChI=1S/C44H49F3N2O9S3/c1-43(2)33-14-5-6-15-37(33)48(22-7-9-24-59(50,51)52)39(43)20-16-29-12-11-13-30(41(29)42-35(46)26-31(45)27-36(42)47)17-21-40-44(3,4)34-28-32(61(56,57)58)18-19-38(34)49(40)23-8-10-25-60(53,54)55/h5-6,14-21,26-28H,7-13,22-25H2,1-4H3,(H2-,50,51,52,53,54,55,56,57,58)/p+1
InChIKeyWKAGQMRQEGCBKJ-UHFFFAOYSA-O
XLogP8.86
TPSA169.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.08
LogP ≤ 58.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

Analyze (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?
The IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid (CID 89409635) is (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid.
What is the SMILES notation for (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?
The canonical SMILES for (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid is CC1(C)C(/C=C/C2=C(c3c(F)cc(F)cc3F)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccccc21.
What is the InChIKey of (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?
The InChIKey is WKAGQMRQEGCBKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H49F3N2O9S3/c1-43(2)33-14-5-6-15-37(33)48(22-7-9-24-59(50,51)52)39(43)20-16-29-12-11-13-30(41(29)42-35(46)26-31(45)27-36(42)47)17-21-40-44(3,4)34-28-32(61(56,57)58)18-19-38(34)49(40)23-8-10-25-60(53,54)55/h5-6,14-21,26-28H,7-13,22-25H2,1-4H3,(H2-,50,51,52,53,54,55,56,57,58)/p+1.
What are the key properties of (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?
(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid has a molecular weight of 904.08 g/mol, XLogP of 8.86, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid is sourced from PubChem (CID 89409635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).