4-[2-[[5,5-dimethyl-3-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid

C32H39N2O6S4+ — CID 59086657

IUPAC4-[2-[[5,5-dimethyl-3-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
SMILESCC1(C)CC(C=C2Sc3ccccc3N2CCCCS(=O)(=O)O)=CC(=Cc2sc3ccccc3[n+]2CCCCS(=O)(=O)O)C1
InChIInChI=1S/C32H38N2O6S4/c1-32(2)22-24(20-30-33(15-7-9-17-43(35,36)37)26-11-3-5-13-28(26)41-30)19-25(23-32)21-31-34(16-8-10-18-44(38,39)40)27-12-4-6-14-29(27)42-31/h3-6,11-14,19-21H,7-10,15-18,22-23H2,1-2H3,(H-,35,36,37,38,39,40)/p+1
InChIKeyAIIDFBCMICPKSY-UHFFFAOYSA-O
MW675.94 g/mol
LogP7.11
Rot. Bonds12

About 4-[2-[[5,5-dimethyl-3-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid

4-[2-[[5,5-dimethyl-3-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid (PubChem CID 59086657) has the molecular formula C32H39N2O6S4+ and a molecular weight of 675.94 g/mol. Its IUPAC name is 4-[2-[[5,5-dimethyl-3-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2-[[5,5-dimethyl-3-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
PubChem CID59086657
Molecular FormulaC32H39N2O6S4+
Molecular Weight675.94 g/mol
Exact Mass675.17
IUPAC Name4-[2-[[5,5-dimethyl-3-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
SMILESCC1(C)CC(C=C2Sc3ccccc3N2CCCCS(=O)(=O)O)=CC(=Cc2sc3ccccc3[n+]2CCCCS(=O)(=O)O)C1
InChIInChI=1S/C32H38N2O6S4/c1-32(2)22-24(20-30-33(15-7-9-17-43(35,36)37)26-11-3-5-13-28(26)41-30)19-25(23-32)21-31-34(16-8-10-18-44(38,39)40)27-12-4-6-14-29(27)42-31/h3-6,11-14,19-21H,7-10,15-18,22-23H2,1-2H3,(H-,35,36,37,38,39,40)/p+1
InChIKeyAIIDFBCMICPKSY-UHFFFAOYSA-O
XLogP7.11
TPSA115.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.94
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

3-[2-[[5,5-dimethyl-3-[(3-pentyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 74764963
3-[2-[(Z)-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 6336688
N,N-diethylethanamine;3-[2-[(E)-[5,5-dimethyl-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 136630408
4-[2-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
CID 58783071
[(2Z)-2-[[(3E)-5,5-dimethyl-3-[[3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid
CID 89253827
(2Z)-3-heptyl-2-[(3-heptyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole
CID 22090098
3-[(2Z)-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 11871459
6-[(2Z)-2-[[(7E)-7-[[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid
CID 162075235
3-[2-[(Z)-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]methyl]-6-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 46500422
(2E)-3-ethyl-2-[[(3E)-3-[(E)-3-[(3Z)-3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole
CID 163424941
3-[6-chloro-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 22331881
trimethyl-[3-[2-[3-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide
CID 173191228

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5,5-dimethyl-3-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[2-[[5,5-dimethyl-3-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid (CID 59086657) is 4-[2-[[5,5-dimethyl-3-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[2-[[5,5-dimethyl-3-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[2-[[5,5-dimethyl-3-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid is CC1(C)CC(C=C2Sc3ccccc3N2CCCCS(=O)(=O)O)=CC(=Cc2sc3ccccc3[n+]2CCCCS(=O)(=O)O)C1.
What is the InChIKey of 4-[2-[[5,5-dimethyl-3-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?
The InChIKey is AIIDFBCMICPKSY-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H38N2O6S4/c1-32(2)22-24(20-30-33(15-7-9-17-43(35,36)37)26-11-3-5-13-28(26)41-30)19-25(23-32)21-31-34(16-8-10-18-44(38,39)40)27-12-4-6-14-29(27)42-31/h3-6,11-14,19-21H,7-10,15-18,22-23H2,1-2H3,(H-,35,36,37,38,39,40)/p+1.
What are the key properties of 4-[2-[[5,5-dimethyl-3-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?
4-[2-[[5,5-dimethyl-3-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid has a molecular weight of 675.94 g/mol, XLogP of 7.11, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5,5-dimethyl-3-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 59086657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).