2-[[2-[2-[[3-[(2-sulfophenyl)methyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[g][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid

C41H33N2O8S2+ — CID 59098833

IUPAC2-[[2-[2-[[3-[(2-sulfophenyl)methyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[g][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid
SMILESCCC(=Cc1oc2c3ccccc3ccc2[n+]1Cc1ccccc1S(=O)(=O)O)C=C1Oc2c(ccc3ccccc23)N1Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C41H32N2O8S2/c1-2-27(23-38-42(25-30-13-5-9-17-36(30)52(44,45)46)34-21-19-28-11-3-7-15-32(28)40(34)50-38)24-39-43(26-31-14-6-10-18-37(31)53(47,48)49)35-22-20-29-12-4-8-16-33(29)41(35)51-39/h3-24H,2,25-26H2,1H3,(H-,44,45,46,47,48,49)/p+1
InChIKeyINLAJKLBJMDJGC-UHFFFAOYSA-O
MW745.86 g/mol
LogP8.30
Rot. Bonds9

About 2-[[2-[2-[[3-[(2-sulfophenyl)methyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[g][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid

2-[[2-[2-[[3-[(2-sulfophenyl)methyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[g][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid (PubChem CID 59098833) has the molecular formula C41H33N2O8S2+ and a molecular weight of 745.86 g/mol. Its IUPAC name is 2-[[2-[2-[[3-[(2-sulfophenyl)methyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[g][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[2-[2-[[3-[(2-sulfophenyl)methyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[g][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid
PubChem CID59098833
Molecular FormulaC41H33N2O8S2+
Molecular Weight745.86 g/mol
Exact Mass745.17
IUPAC Name2-[[2-[2-[[3-[(2-sulfophenyl)methyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[g][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid
SMILESCCC(=Cc1oc2c3ccccc3ccc2[n+]1Cc1ccccc1S(=O)(=O)O)C=C1Oc2c(ccc3ccccc23)N1Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C41H32N2O8S2/c1-2-27(23-38-42(25-30-13-5-9-17-36(30)52(44,45)46)34-21-19-28-11-3-7-15-32(28)40(34)50-38)24-39-43(26-31-14-6-10-18-37(31)53(47,48)49)35-22-20-29-12-4-8-16-33(29)41(35)51-39/h3-24H,2,25-26H2,1H3,(H-,44,45,46,47,48,49)/p+1
InChIKeyINLAJKLBJMDJGC-UHFFFAOYSA-O
XLogP8.30
TPSA138.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.86
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[[2-[2-[[3-[(2-sulfophenyl)methyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[g][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-(methylsulfonylcarbamoyl)-2-[2-[[1-[(2-sulfophenyl)methyl]benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid
CID 59098825
2-[[5-chloro-2-[2-[[5-phenyl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid
CID 59045383
2-[2-[3-[3-(2-amino-2-oxoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzoxazol-3-yl]acetamide
CID 54301298
2-[[2-[2-[[3-[[2-(trioxidanylsulfanyl)phenyl]methyl]benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-2H-benzo[f][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid
CID 58803813
[(2Z)-2-[(2E)-2-[[1-(sulfomethyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]methanesulfonic acid
CID 20697759
3-[(2Z)-2-[(2E)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonic acid
CID 20600362
[2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate
CID 59937945
3-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1,3]benzoxazol-3-ium-3-yl]propane-1-sulfonic acid
CID 14344129
4-[2-[(E)-2-[(Z)-[3-(3-sulfobutyl)benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonate
CID 20731321
3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid
CID 14344591
3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]naphtho[2,3-e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid
CID 59062129
sodium 4-[2-[2-[[3-(4-sulfobutyl)benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonate
CID 59100656

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[3-[(2-sulfophenyl)methyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[g][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid?
The IUPAC name of 2-[[2-[2-[[3-[(2-sulfophenyl)methyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[g][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid (CID 59098833) is 2-[[2-[2-[[3-[(2-sulfophenyl)methyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[g][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[2-[2-[[3-[(2-sulfophenyl)methyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[g][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[[2-[2-[[3-[(2-sulfophenyl)methyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[g][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid is CCC(=Cc1oc2c3ccccc3ccc2[n+]1Cc1ccccc1S(=O)(=O)O)C=C1Oc2c(ccc3ccccc23)N1Cc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-[[2-[2-[[3-[(2-sulfophenyl)methyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[g][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid?
The InChIKey is INLAJKLBJMDJGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H32N2O8S2/c1-2-27(23-38-42(25-30-13-5-9-17-36(30)52(44,45)46)34-21-19-28-11-3-7-15-32(28)40(34)50-38)24-39-43(26-31-14-6-10-18-37(31)53(47,48)49)35-22-20-29-12-4-8-16-33(29)41(35)51-39/h3-24H,2,25-26H2,1H3,(H-,44,45,46,47,48,49)/p+1.
What are the key properties of 2-[[2-[2-[[3-[(2-sulfophenyl)methyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[g][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid?
2-[[2-[2-[[3-[(2-sulfophenyl)methyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[g][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid has a molecular weight of 745.86 g/mol, XLogP of 8.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[[3-[(2-sulfophenyl)methyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[g][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid is sourced from PubChem (CID 59098833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).