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

C44H51F2N2O9S3+ — CID 89409633

IUPAC(2E)-2-[(2E)-2-[2-(2,6-difluorophenyl)-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]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)cccc3F)/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/C44H50F2N2O9S3/c1-43(2)33-15-5-6-18-37(33)47(25-7-9-27-58(49,50)51)39(43)23-19-30-13-11-14-31(41(30)42-35(45)16-12-17-36(42)46)20-24-40-44(3,4)34-29-32(60(55,56)57)21-22-38(34)48(40)26-8-10-28-59(52,53)54/h5-6,12,15-24,29H,7-11,13-14,25-28H2,1-4H3,(H2-,49,50,51,52,53,54,55,56,57)/p+1
InChIKeyBQQOGBBVSMGIAF-UHFFFAOYSA-O
MW886.09 g/mol
LogP8.73
Rot. Bonds15

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

(2E)-2-[(2E)-2-[2-(2,6-difluorophenyl)-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid (PubChem CID 89409633) has the molecular formula C44H51F2N2O9S3+ and a molecular weight of 886.09 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[2-(2,6-difluorophenyl)-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid.

Molecular Properties

Compound Name(2E)-2-[(2E)-2-[2-(2,6-difluorophenyl)-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
PubChem CID89409633
Molecular FormulaC44H51F2N2O9S3+
Molecular Weight886.09 g/mol
Exact Mass885.27
IUPAC Name(2E)-2-[(2E)-2-[2-(2,6-difluorophenyl)-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]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)cccc3F)/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/C44H50F2N2O9S3/c1-43(2)33-15-5-6-18-37(33)47(25-7-9-27-58(49,50)51)39(43)23-19-30-13-11-14-31(41(30)42-35(45)16-12-17-36(42)46)20-24-40-44(3,4)34-29-32(60(55,56)57)21-22-38(34)48(40)26-8-10-28-59(52,53)54/h5-6,12,15-24,29H,7-11,13-14,25-28H2,1-4H3,(H2-,49,50,51,52,53,54,55,56,57)/p+1
InChIKeyBQQOGBBVSMGIAF-UHFFFAOYSA-O
XLogP8.73
TPSA169.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.09
LogP ≤ 58.73
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'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[2-(2,6-difluorophenyl)-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?
The IUPAC name of (2E)-2-[(2E)-2-[2-(2,6-difluorophenyl)-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid (CID 89409633) is (2E)-2-[(2E)-2-[2-(2,6-difluorophenyl)-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]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-[2-(2,6-difluorophenyl)-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?
The canonical SMILES for (2E)-2-[(2E)-2-[2-(2,6-difluorophenyl)-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]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)cccc3F)/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-[2-(2,6-difluorophenyl)-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?
The InChIKey is BQQOGBBVSMGIAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H50F2N2O9S3/c1-43(2)33-15-5-6-18-37(33)47(25-7-9-27-58(49,50)51)39(43)23-19-30-13-11-14-31(41(30)42-35(45)16-12-17-36(42)46)20-24-40-44(3,4)34-29-32(60(55,56)57)21-22-38(34)48(40)26-8-10-28-59(52,53)54/h5-6,12,15-24,29H,7-11,13-14,25-28H2,1-4H3,(H2-,49,50,51,52,53,54,55,56,57)/p+1.
What are the key properties of (2E)-2-[(2E)-2-[2-(2,6-difluorophenyl)-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?
(2E)-2-[(2E)-2-[2-(2,6-difluorophenyl)-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid has a molecular weight of 886.09 g/mol, XLogP of 8.73, 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-[2-(2,6-difluorophenyl)-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid is sourced from PubChem (CID 89409633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).