3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate

C63H63N4O4S4+ — CID 91165807

IUPAC3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESCCC(=Cc1sc2ccc(-c3ccccc3)cc2[n+]1C)C=C1Oc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)[O-].CCN1C(=CC2=CC(=Cc3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21
InChIInChI=1S/C35H32N2O4S2.C28H31N2S2/c1-3-25(22-35-36(2)31-24-29(16-18-33(31)42-35)27-13-8-5-9-14-27)21-34-37(19-10-20-43(38,39)40)30-23-28(15-17-32(30)41-34)26-11-6-4-7-12-26;1-5-29-22-11-7-9-13-24(22)31-26(29)16-20-15-21(19-28(3,4)18-20)17-27-30(6-2)23-12-8-10-14-25(23)32-27/h4-9,11-18,21-24H,3,10,19-20H2,1-2H3;7-17H,5-6,18-19H2,1-4H3/q;+1
InChIKeyHOBFQDPVOROTPJ-UHFFFAOYSA-N
MW1068.49 g/mol
LogP15.34
Rot. Bonds13

About 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate

3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 91165807) has the molecular formula C63H63N4O4S4+ and a molecular weight of 1068.49 g/mol. Its IUPAC name is 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
PubChem CID91165807
Molecular FormulaC63H63N4O4S4+
Molecular Weight1068.49 g/mol
Exact Mass1067.37
IUPAC Name3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESCCC(=Cc1sc2ccc(-c3ccccc3)cc2[n+]1C)C=C1Oc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)[O-].CCN1C(=CC2=CC(=Cc3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21
InChIInChI=1S/C35H32N2O4S2.C28H31N2S2/c1-3-25(22-35-36(2)31-24-29(16-18-33(31)42-35)27-13-8-5-9-14-27)21-34-37(19-10-20-43(38,39)40)30-23-28(15-17-32(30)41-34)26-11-6-4-7-12-26;1-5-29-22-11-7-9-13-24(22)31-26(29)16-20-15-21(19-28(3,4)18-20)17-27-30(6-2)23-12-8-10-14-25(23)32-27/h4-9,11-18,21-24H,3,10,19-20H2,1-2H3;7-17H,5-6,18-19H2,1-4H3/q;+1
InChIKeyHOBFQDPVOROTPJ-UHFFFAOYSA-N
XLogP15.34
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001068.49
LogP ≤ 515.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate with MolForge

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Related Compounds

4-[5-Fluoro-2-[2-[[3-(3-sulfopropyl)-5-thiophen-2-yl-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
CID 54286435
4-[5-Fluoro-2-[3-[3-[4-(methanesulfonamido)-4-oxobutyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
CID 54536356
3-[(2Z)-5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 59965844
2-[2-[[5-Fluoro-3-[3-(methylsulfonylsulfamoyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate
CID 60098387
2-[2-[[5-Fluoro-3-[3-(methylsulfonylsulfamoyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid
CID 60098388
3-[5-(1-Benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 72608874
2-[5-[1-[3-(1,3-Benzothiazol-2-yl)-4-methoxyphenyl]-2,2-diphenylethenyl]-2-methoxyphenyl]-1,3-benzothiazole
CID 168303784
3-Ethyl-2-(2-((3-(3-sulphonatopropyl)-3H-benzothiazol-2-ylidene)methyl)but-1-enyl)-5-phenylbenzoxazolium
CID 3034873
Einecs 226-877-1
CID 5485622
1-Methyl-2-(2-((5-phenyl-3-(3-sulphonatobutyl)-3H-benzoxazol-2-ylidene)methyl)-1-butenyl)naphtho(1,2-d)thiazolium
CID 6454300
3-Ethyl-2-(2-methyl-3-(3-(3-sulphonatopropyl)-3H-benzothiazol-2-ylidene)prop-1-enyl)-5-phenylbenzoxazolium
CID 44145964
3-Ethyl-2-(3-(3-ethyl-5,6-dimethyl-3H-benzothiazol-2-ylidene)-2-methylprop-1-enyl)-5-phenylbenzoxazolium p-toluenesulphonate
CID 44152265

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The IUPAC name of 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate (CID 91165807) is 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate is CCC(=Cc1sc2ccc(-c3ccccc3)cc2[n+]1C)C=C1Oc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)[O-].CCN1C(=CC2=CC(=Cc3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21.
What is the InChIKey of 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The InChIKey is HOBFQDPVOROTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O4S2.C28H31N2S2/c1-3-25(22-35-36(2)31-24-29(16-18-33(31)42-35)27-13-8-5-9-14-27)21-34-37(19-10-20-43(38,39)40)30-23-28(15-17-32(30)41-34)26-11-6-4-7-12-26;1-5-29-22-11-7-9-13-24(22)31-26(29)16-20-15-21(19-28(3,4)18-20)17-27-30(6-2)23-12-8-10-14-25(23)32-27/h4-9,11-18,21-24H,3,10,19-20H2,1-2H3;7-17H,5-6,18-19H2,1-4H3/q;+1.
What are the key properties of 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?
3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate has a molecular weight of 1068.49 g/mol, XLogP of 15.34, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 91165807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).