2-[3-bromo-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid

C31H38BrN2O12S4+ — CID 90752247

IUPAC2-[3-bromo-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
SMILESCC1(C)C(=CC=C(Br)C=CC2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C31H37BrN2O12S4/c1-30(2)24-19-22(49(41,42)43)9-11-26(24)33(15-5-17-47(35,36)37)28(30)13-7-21(32)8-14-29-31(3,4)25-20-23(50(44,45)46)10-12-27(25)34(29)16-6-18-48(38,39)40/h7-14,19-20H,5-6,15-18H2,1-4H3,(H3-,35,36,37,38,39,40,41,42,43,44,45,46)/p+1
InChIKeyVEYTZPPZGHUKTA-UHFFFAOYSA-O
MW838.82 g/mol
LogP4.63
Rot. Bonds13

About 2-[3-bromo-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid

2-[3-bromo-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 90752247) has the molecular formula C31H38BrN2O12S4+ and a molecular weight of 838.82 g/mol. Its IUPAC name is 2-[3-bromo-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

Compound Name2-[3-bromo-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
PubChem CID90752247
Molecular FormulaC31H38BrN2O12S4+
Molecular Weight838.82 g/mol
Exact Mass837.05
IUPAC Name2-[3-bromo-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
SMILESCC1(C)C(=CC=C(Br)C=CC2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C31H37BrN2O12S4/c1-30(2)24-19-22(49(41,42)43)9-11-26(24)33(15-5-17-47(35,36)37)28(30)13-7-21(32)8-14-29-31(3,4)25-20-23(50(44,45)46)10-12-27(25)34(29)16-6-18-48(38,39)40/h7-14,19-20H,5-6,15-18H2,1-4H3,(H3-,35,36,37,38,39,40,41,42,43,44,45,46)/p+1
InChIKeyVEYTZPPZGHUKTA-UHFFFAOYSA-O
XLogP4.63
TPSA223.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500838.82
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(2Z,4E)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
CID 137305867
2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 58195778
3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
CID 153489398
(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(7-methyl-6-oxooctyl)indole-5-sulfonic acid
CID 170645685
6-[2-[(1E,3E,5E,7Z)-7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 126455180
3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium
CID 122534741
6-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 129303793
6-[2-[3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 123626197
2-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentyl]phenyl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 91416171
2-[(3E)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 59098575
(2Z)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]indole-5-sulfonic acid
CID 167996518
2-[3-[3,3-dimethyl-5-sulfo-1-(3-trimethoxysilylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-trimethoxysilylpropyl)indole-5-sulfonic acid
CID 75112413

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?
The IUPAC name of 2-[3-bromo-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid (CID 90752247) is 2-[3-bromo-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid.
What is the SMILES notation for 2-[3-bromo-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?
The canonical SMILES for 2-[3-bromo-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid is CC1(C)C(=CC=C(Br)C=CC2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 2-[3-bromo-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?
The InChIKey is VEYTZPPZGHUKTA-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H37BrN2O12S4/c1-30(2)24-19-22(49(41,42)43)9-11-26(24)33(15-5-17-47(35,36)37)28(30)13-7-21(32)8-14-29-31(3,4)25-20-23(50(44,45)46)10-12-27(25)34(29)16-6-18-48(38,39)40/h7-14,19-20H,5-6,15-18H2,1-4H3,(H3-,35,36,37,38,39,40,41,42,43,44,45,46)/p+1.
What are the key properties of 2-[3-bromo-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?
2-[3-bromo-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 838.82 g/mol, XLogP of 4.63, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 90752247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).