4-[2-[(E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-4-(2,4-dinitrophenyl)sulfonyloxyphenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate

C44H46N4O13S3 — CID 71561495

IUPAC4-[2-[(E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-4-(2,4-dinitrophenyl)sulfonyloxyphenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate
SMILESCC1(C)C(/C=C/c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)c2)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21
InChIInChI=1S/C44H46N4O13S3/c1-43(2)34-13-5-7-15-36(34)45(25-9-11-27-62(53,54)55)41(43)23-18-31-17-21-39(61-64(59,60)40-22-20-33(47(49)50)30-38(40)48(51)52)32(29-31)19-24-42-44(3,4)35-14-6-8-16-37(35)46(42)26-10-12-28-63(56,57)58/h5-8,13-24,29-30H,9-12,25-28H2,1-4H3/b23-18+,24-19+
InChIKeyWGQVJOGSBKQFKR-KBQFLUNPSA-N
MW935.07 g/mol
LogP7.10
Rot. Bonds19

About 4-[2-[(E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-4-(2,4-dinitrophenyl)sulfonyloxyphenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate

4-[2-[(E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-4-(2,4-dinitrophenyl)sulfonyloxyphenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate (PubChem CID 71561495) has the molecular formula C44H46N4O13S3 and a molecular weight of 935.07 g/mol. Its IUPAC name is 4-[2-[(E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-4-(2,4-dinitrophenyl)sulfonyloxyphenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[2-[(E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-4-(2,4-dinitrophenyl)sulfonyloxyphenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate
PubChem CID71561495
Molecular FormulaC44H46N4O13S3
Molecular Weight935.07 g/mol
Exact Mass934.22
IUPAC Name4-[2-[(E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-4-(2,4-dinitrophenyl)sulfonyloxyphenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate
SMILESCC1(C)C(/C=C/c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)c2)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21
InChIInChI=1S/C44H46N4O13S3/c1-43(2)34-13-5-7-15-36(34)45(25-9-11-27-62(53,54)55)41(43)23-18-31-17-21-39(61-64(59,60)40-22-20-33(47(49)50)30-38(40)48(51)52)32(29-31)19-24-42-44(3,4)35-14-6-8-16-37(35)46(42)26-10-12-28-63(56,57)58/h5-8,13-24,29-30H,9-12,25-28H2,1-4H3/b23-18+,24-19+
InChIKeyWGQVJOGSBKQFKR-KBQFLUNPSA-N
XLogP7.10
TPSA250.07 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.07
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-[2-[(E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-4-(2,4-dinitrophenyl)sulfonyloxyphenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate with MolForge

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Related Compounds

3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propane-1-sulfonate
CID 177388251
3-[5-carboxy-2-[(E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-4-[[4-[1-(2-nitrophenyl)ethoxy]phenyl]methoxy]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
CID 177491865
4-[5-carboxy-3,3-dimethyl-2-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate
CID 162719892
3-[3,3-dimethyl-2-[(E)-2-(5-nitro-2-oxidophenyl)ethenyl]indol-1-ium-1-yl]propanoate;manganese
CID 58750907
methyl 4-[3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butane-1-sulfonate
CID 74060203
cesium 2-[(E)-2-[1-[2-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-nitrophenolate
CID 177494849
potassium 4-[(2E)-2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 91866385
3-[3,3-dimethyl-2-[[methyl(phenyl)hydrazinylidene]methyl]indol-1-ium-1-yl]propane-1-sulfonate
CID 152763386
(2-trimethylsilylphenyl) 2,4-dinitrobenzenesulfonate
CID 139192155
sodium 2-[(E)-2-[1-[2-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-nitrophenolate
CID 177486978
sodium 4-[3,3,5-trimethyl-2-[(E)-2-[4-[propyl(2-sulfonatoethyl)amino]phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate
CID 163538804
3-[2-[2-[4-[5-[4-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]phenyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
CID 123967405

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-4-(2,4-dinitrophenyl)sulfonyloxyphenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate?
The IUPAC name of 4-[2-[(E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-4-(2,4-dinitrophenyl)sulfonyloxyphenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate (CID 71561495) is 4-[2-[(E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-4-(2,4-dinitrophenyl)sulfonyloxyphenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[2-[(E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-4-(2,4-dinitrophenyl)sulfonyloxyphenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate?
The canonical SMILES for 4-[2-[(E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-4-(2,4-dinitrophenyl)sulfonyloxyphenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate is CC1(C)C(/C=C/c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)c2)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.
What is the InChIKey of 4-[2-[(E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-4-(2,4-dinitrophenyl)sulfonyloxyphenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate?
The InChIKey is WGQVJOGSBKQFKR-KBQFLUNPSA-N. The full InChI is InChI=1S/C44H46N4O13S3/c1-43(2)34-13-5-7-15-36(34)45(25-9-11-27-62(53,54)55)41(43)23-18-31-17-21-39(61-64(59,60)40-22-20-33(47(49)50)30-38(40)48(51)52)32(29-31)19-24-42-44(3,4)35-14-6-8-16-37(35)46(42)26-10-12-28-63(56,57)58/h5-8,13-24,29-30H,9-12,25-28H2,1-4H3/b23-18+,24-19+.
What are the key properties of 4-[2-[(E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-4-(2,4-dinitrophenyl)sulfonyloxyphenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate?
4-[2-[(E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-4-(2,4-dinitrophenyl)sulfonyloxyphenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate has a molecular weight of 935.07 g/mol, XLogP of 7.10, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-4-(2,4-dinitrophenyl)sulfonyloxyphenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate is sourced from PubChem (CID 71561495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).