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

C49H53F3N3O16S4+ — CID 56969567

IUPAC(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-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)CC(C(=O)ON3C(=O)CCC3=O)C2)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C49H52F3N3O16S4/c1-48(2)35-27-33(74(65,66)67)11-13-39(35)53(19-5-7-21-72(59,60)61)41(48)15-9-29-23-31(47(58)71-55-43(56)17-18-44(55)57)24-30(45(29)46-37(51)25-32(50)26-38(46)52)10-16-42-49(3,4)36-28-34(75(68,69)70)12-14-40(36)54(42)20-6-8-22-73(62,63)64/h9-16,25-28,31H,5-8,17-24H2,1-4H3,(H3-,59,60,61,62,63,64,65,66,67,68,69,70)/p+1
InChIKeyLTVZYHFPJKBXHI-UHFFFAOYSA-O
MW1125.23 g/mol
LogP6.94
Rot. Bonds18

About (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-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-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid (PubChem CID 56969567) has the molecular formula C49H53F3N3O16S4+ and a molecular weight of 1125.23 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-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-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
PubChem CID56969567
Molecular FormulaC49H53F3N3O16S4+
Molecular Weight1125.23 g/mol
Exact Mass1124.23
IUPAC Name(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-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)CC(C(=O)ON3C(=O)CCC3=O)C2)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C49H52F3N3O16S4/c1-48(2)35-27-33(74(65,66)67)11-13-39(35)53(19-5-7-21-72(59,60)61)41(48)15-9-29-23-31(47(58)71-55-43(56)17-18-44(55)57)24-30(45(29)46-37(51)25-32(50)26-38(46)52)10-16-42-49(3,4)36-28-34(75(68,69)70)12-14-40(36)54(42)20-6-8-22-73(62,63)64/h9-16,25-28,31H,5-8,17-24H2,1-4H3,(H3-,59,60,61,62,63,64,65,66,67,68,69,70)/p+1
InChIKeyLTVZYHFPJKBXHI-UHFFFAOYSA-O
XLogP6.94
TPSA287.41 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.23
LogP ≤ 56.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

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CID 118705408
1-[6-(2,5-Dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 4188040
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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-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-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid (CID 56969567) is (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-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-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-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-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-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)CC(C(=O)ON3C(=O)CCC3=O)C2)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?
The InChIKey is LTVZYHFPJKBXHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H52F3N3O16S4/c1-48(2)35-27-33(74(65,66)67)11-13-39(35)53(19-5-7-21-72(59,60)61)41(48)15-9-29-23-31(47(58)71-55-43(56)17-18-44(55)57)24-30(45(29)46-37(51)25-32(50)26-38(46)52)10-16-42-49(3,4)36-28-34(75(68,69)70)12-14-40(36)54(42)20-6-8-22-73(62,63)64/h9-16,25-28,31H,5-8,17-24H2,1-4H3,(H3-,59,60,61,62,63,64,65,66,67,68,69,70)/p+1.
What are the key properties of (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-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-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-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 1125.23 g/mol, XLogP of 6.94, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-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 56969567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).