6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(2,4,6-trifluorophenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid

C46H52F3N2O11S3+ — CID 56969991

IUPAC6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(2,4,6-trifluorophenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic 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+](CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C46H51F3N2O11S3/c1-45(2)34-27-32(64(57,58)59)16-18-38(34)50(22-7-5-6-13-42(52)53)40(45)20-14-29-11-10-12-30(43(29)44-36(48)25-31(47)26-37(44)49)15-21-41-46(3,4)35-28-33(65(60,61)62)17-19-39(35)51(41)23-8-9-24-63(54,55)56/h14-21,25-28H,5-13,22-24H2,1-4H3,(H3-,52,53,54,55,56,57,58,59,60,61,62)/p+1
InChIKeyKWYDJVJCWOMWPK-UHFFFAOYSA-O
MW962.12 g/mol
LogP9.09
Rot. Bonds17

About 6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(2,4,6-trifluorophenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid

6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(2,4,6-trifluorophenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid (PubChem CID 56969991) has the molecular formula C46H52F3N2O11S3+ and a molecular weight of 962.12 g/mol. Its IUPAC name is 6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(2,4,6-trifluorophenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(2,4,6-trifluorophenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
PubChem CID56969991
Molecular FormulaC46H52F3N2O11S3+
Molecular Weight962.12 g/mol
Exact Mass961.27
IUPAC Name6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(2,4,6-trifluorophenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic 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+](CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C46H51F3N2O11S3/c1-45(2)34-27-32(64(57,58)59)16-18-38(34)50(22-7-5-6-13-42(52)53)40(45)20-14-29-11-10-12-30(43(29)44-36(48)25-31(47)26-37(44)49)15-21-41-46(3,4)35-28-33(65(60,61)62)17-19-39(35)51(41)23-8-9-24-63(54,55)56/h14-21,25-28H,5-13,22-24H2,1-4H3,(H3-,52,53,54,55,56,57,58,59,60,61,62)/p+1
InChIKeyKWYDJVJCWOMWPK-UHFFFAOYSA-O
XLogP9.09
TPSA206.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.12
LogP ≤ 59.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(2,4,6-trifluorophenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid with MolForge

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Related Compounds

6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid chloride
CID 155568092
Cy5 NHS Ester
CID 126969923
Cy7 dye
CID 44140616
3H-Indolium, 1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1,3-pentadien-1-yl]-3,3-dimethyl-5-sulfo-, inner salt, potassium salt (1:1)
CID 15460419
2-(3-(1-carboxypentyl-1,3-dihydro-3,3-dimethyl-2h-indol-2-ylidene)-propenyl)-3,3-dimethyl-1-(4-sulfobutyl)-3h-indolium hydroxide, inner salt
CID 145712316
3h-indolium, 2-((1e,3e,5e)-5-(1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-2h-indol-2-ylidene)-1,3-pentadien-1-yl)-3,3-dimethyl-1-(4-sulfobutyl)-, inner salt
CID 145712318
(2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonate
CID 168278886
(2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 168281998
3H-Indolium, 2-[5-[1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1,3-pentadien-1-yl]-1-ethyl-3,3-dimethyl-5-sulfo-, inner salt
CID 17758493
2-(3-(1-(5-Carboxypentyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
CID 91811029
1-(5-Carboxypentyl)-2-[3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
CID 3508171
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]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 4363340

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(2,4,6-trifluorophenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?
The IUPAC name of 6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(2,4,6-trifluorophenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid (CID 56969991) is 6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(2,4,6-trifluorophenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for 6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(2,4,6-trifluorophenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?
The canonical SMILES for 6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(2,4,6-trifluorophenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic 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+](CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(2,4,6-trifluorophenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?
The InChIKey is KWYDJVJCWOMWPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H51F3N2O11S3/c1-45(2)34-27-32(64(57,58)59)16-18-38(34)50(22-7-5-6-13-42(52)53)40(45)20-14-29-11-10-12-30(43(29)44-36(48)25-31(47)26-37(44)49)15-21-41-46(3,4)35-28-33(65(60,61)62)17-19-39(35)51(41)23-8-9-24-63(54,55)56/h14-21,25-28H,5-13,22-24H2,1-4H3,(H3-,52,53,54,55,56,57,58,59,60,61,62)/p+1.
What are the key properties of 6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(2,4,6-trifluorophenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?
6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(2,4,6-trifluorophenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid has a molecular weight of 962.12 g/mol, XLogP of 9.09, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(2,4,6-trifluorophenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 56969991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).