4-[(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfobutyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonic acid;3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1]benzothiol-1-yl]propane-1-sulfonic acid

C61H70Cl4N5O13S5+ — CID 91277117

IUPAC4-[(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfobutyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonic acid;3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1]benzothiol-1-yl]propane-1-sulfonic acid
SMILESCCC(/C=C1\Oc2cc(C)c(C)cc2N1CCCS(=O)(=O)O)=C\c1sc2ccc3ccccc3c2c1CCCS(=O)(=O)O.CCN1/C(=C\C=C\c2n(CC)c3cc(Cl)c(Cl)cc3[n+]2CCC(C)S(=O)(=O)O)N(CCC(C)S(=O)(=O)O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C32H35NO7S3.C29H34Cl4N4O6S2/c1-4-23(20-31-33(14-8-16-43(37,38)39)27-17-21(2)22(3)18-28(27)40-31)19-30-26(11-7-15-42(34,35)36)32-25-10-6-5-9-24(25)12-13-29(32)41-30;1-5-34-24-14-20(30)22(32)16-26(24)36(12-10-18(3)44(38,39)40)28(34)8-7-9-29-35(6-2)25-15-21(31)23(33)17-27(25)37(29)13-11-19(4)45(41,42)43/h5-6,9-10,12-13,17-20H,4,7-8,11,14-16H2,1-3H3,(H,34,35,36)(H,37,38,39);7-9,14-19H,5-6,10-13H2,1-4H3,(H-,38,39,40,41,42,43)/p+1/b23-19+,31-20-;
InChIKeyTUPPTQNBJCVYRJ-YGXBNDPNSA-O
MW1383.40 g/mol
LogP14.40
Rot. Bonds23

About 4-[(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfobutyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonic acid;3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1]benzothiol-1-yl]propane-1-sulfonic acid

4-[(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfobutyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonic acid;3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1]benzothiol-1-yl]propane-1-sulfonic acid (PubChem CID 91277117) has the molecular formula C61H70Cl4N5O13S5+ and a molecular weight of 1383.40 g/mol. Its IUPAC name is 4-[(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfobutyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonic acid;3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1]benzothiol-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name4-[(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfobutyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonic acid;3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1]benzothiol-1-yl]propane-1-sulfonic acid
PubChem CID91277117
Molecular FormulaC61H70Cl4N5O13S5+
Molecular Weight1383.40 g/mol
Exact Mass1380.23
IUPAC Name4-[(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfobutyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonic acid;3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1]benzothiol-1-yl]propane-1-sulfonic acid
SMILESCCC(/C=C1\Oc2cc(C)c(C)cc2N1CCCS(=O)(=O)O)=C\c1sc2ccc3ccccc3c2c1CCCS(=O)(=O)O.CCN1/C(=C\C=C\c2n(CC)c3cc(Cl)c(Cl)cc3[n+]2CCC(C)S(=O)(=O)O)N(CCC(C)S(=O)(=O)O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C32H35NO7S3.C29H34Cl4N4O6S2/c1-4-23(20-31-33(14-8-16-43(37,38)39)27-17-21(2)22(3)18-28(27)40-31)19-30-26(11-7-15-42(34,35)36)32-25-10-6-5-9-24(25)12-13-29(32)41-30;1-5-34-24-14-20(30)22(32)16-26(24)36(12-10-18(3)44(38,39)40)28(34)8-7-9-29-35(6-2)25-15-21(31)23(33)17-27(25)37(29)13-11-19(4)45(41,42)43/h5-6,9-10,12-13,17-20H,4,7-8,11,14-16H2,1-3H3,(H,34,35,36)(H,37,38,39);7-9,14-19H,5-6,10-13H2,1-4H3,(H-,38,39,40,41,42,43)/p+1/b23-19+,31-20-;
InChIKeyTUPPTQNBJCVYRJ-YGXBNDPNSA-O
XLogP14.40
TPSA245.24 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001383.40
LogP ≤ 514.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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

3-[(2E)-5-chloro-2-[(E)-3-[6-chloro-1-ethyl-5-(ethylcarbamoyl)-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-methylbenzimidazol-1-yl]propane-1-sulfonic acid
CID 59919391
4-[(2Z)-5,6-dichloro-2-[(2E,4E)-5-(5,6-dichloro-1-ethyl-3-hexylbenzimidazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonic acid
CID 140867885
4-[5-bromo-2-[2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(sulfomethyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-fluorobenzimidazol-1-yl]butane-1-sulfonate;ethane;4-[2-[2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[1-(4-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate
CID 91338907
3-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(3-sulfopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-ium-1-yl]propane-1-sulfonate
CID 3035341
3-[2-[(E,3E)-3-[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)butyl]benzimidazol-2-ylidene]prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
CID 59902778
4-[2-[3-[6-chloro-5-cyano-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]butane-2-sulfonic acid
CID 72519789
3-[5,6-dibromo-2-[3-[6-chloro-5-ethoxycarbonyl-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1-sulfonic acid
CID 3681841
5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylindol-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;1-ethylpyridin-1-ium;methane;4-methylbenzenesulfonic acid;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonic acid
CID 162271715
3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]propane-1-sulfonic acid
CID 20714906
3-[5-chloro-2-[2-[[5,6-dichloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 54508861
4-[6-chloro-2-[(E,3E)-3-(5-chloro-3-ethyl-6-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-3-ium-1-yl]butane-1-sulfonic acid
CID 90473007
4-[2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonic acid
CID 59038661

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfobutyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonic acid;3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1]benzothiol-1-yl]propane-1-sulfonic acid?
The IUPAC name of 4-[(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfobutyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonic acid;3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1]benzothiol-1-yl]propane-1-sulfonic acid (CID 91277117) is 4-[(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfobutyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonic acid;3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1]benzothiol-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 4-[(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfobutyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonic acid;3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1]benzothiol-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 4-[(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfobutyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonic acid;3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1]benzothiol-1-yl]propane-1-sulfonic acid is CCC(/C=C1\Oc2cc(C)c(C)cc2N1CCCS(=O)(=O)O)=C\c1sc2ccc3ccccc3c2c1CCCS(=O)(=O)O.CCN1/C(=C\C=C\c2n(CC)c3cc(Cl)c(Cl)cc3[n+]2CCC(C)S(=O)(=O)O)N(CCC(C)S(=O)(=O)O)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of 4-[(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfobutyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonic acid;3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1]benzothiol-1-yl]propane-1-sulfonic acid?
The InChIKey is TUPPTQNBJCVYRJ-YGXBNDPNSA-O. The full InChI is InChI=1S/C32H35NO7S3.C29H34Cl4N4O6S2/c1-4-23(20-31-33(14-8-16-43(37,38)39)27-17-21(2)22(3)18-28(27)40-31)19-30-26(11-7-15-42(34,35)36)32-25-10-6-5-9-24(25)12-13-29(32)41-30;1-5-34-24-14-20(30)22(32)16-26(24)36(12-10-18(3)44(38,39)40)28(34)8-7-9-29-35(6-2)25-15-21(31)23(33)17-27(25)37(29)13-11-19(4)45(41,42)43/h5-6,9-10,12-13,17-20H,4,7-8,11,14-16H2,1-3H3,(H,34,35,36)(H,37,38,39);7-9,14-19H,5-6,10-13H2,1-4H3,(H-,38,39,40,41,42,43)/p+1/b23-19+,31-20-;.
What are the key properties of 4-[(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfobutyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonic acid;3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1]benzothiol-1-yl]propane-1-sulfonic acid?
4-[(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfobutyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonic acid;3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1]benzothiol-1-yl]propane-1-sulfonic acid has a molecular weight of 1383.40 g/mol, XLogP of 14.40, 23 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfobutyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonic acid;3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1]benzothiol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 91277117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).