[(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

C29H25N2O8S2+ — CID 20697759

IUPAC[(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
SMILESCCC(/C=C1\Oc2ccc3ccccc3c2N1CS(=O)(=O)O)=C\c1oc2ccc3ccccc3c2[n+]1CS(=O)(=O)O
InChIInChI=1S/C29H24N2O8S2/c1-2-19(15-26-30(17-40(32,33)34)28-22-9-5-3-7-20(22)11-13-24(28)38-26)16-27-31(18-41(35,36)37)29-23-10-6-4-8-21(23)12-14-25(29)39-27/h3-16H,2,17-18H2,1H3,(H-,32,33,34,35,36,37)/p+1
InChIKeyGAQGBAIFUYGJDY-UHFFFAOYSA-O
MW593.66 g/mol
LogP5.25
Rot. Bonds7

About [(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

[(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 (PubChem CID 20697759) has the molecular formula C29H25N2O8S2+ and a molecular weight of 593.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID20697759
Molecular FormulaC29H25N2O8S2+
Molecular Weight593.66 g/mol
Exact Mass593.10
IUPAC Name[(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
SMILESCCC(/C=C1\Oc2ccc3ccccc3c2N1CS(=O)(=O)O)=C\c1oc2ccc3ccccc3c2[n+]1CS(=O)(=O)O
InChIInChI=1S/C29H24N2O8S2/c1-2-19(15-26-30(17-40(32,33)34)28-22-9-5-3-7-20(22)11-13-24(28)38-26)16-27-31(18-41(35,36)37)29-23-10-6-4-8-21(23)12-14-25(29)39-27/h3-16H,2,17-18H2,1H3,(H-,32,33,34,35,36,37)/p+1
InChIKeyGAQGBAIFUYGJDY-UHFFFAOYSA-O
XLogP5.25
TPSA138.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.66
LogP ≤ 55.25
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'}

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Related Compounds

[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-[(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
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
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
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
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
4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
CID 58996132
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
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
1-acetyl-2-[[(2Z)-3-ethyl-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-5-yl]amino]cyclopropane-1-carboxylate
CID 20618948
4-[5-phenyl-2-[2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
CID 59886181
4-[2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-1-sulfonic acid
CID 21344585

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(/C=C1\Oc2ccc3ccccc3c2N1CS(=O)(=O)O)=C\c1oc2ccc3ccccc3c2[n+]1CS(=O)(=O)O.
What is the InChIKey of [(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?
The InChIKey is GAQGBAIFUYGJDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H24N2O8S2/c1-2-19(15-26-30(17-40(32,33)34)28-22-9-5-3-7-20(22)11-13-24(28)38-26)16-27-31(18-41(35,36)37)29-23-10-6-4-8-21(23)12-14-25(29)39-27/h3-16H,2,17-18H2,1H3,(H-,32,33,34,35,36,37)/p+1.
What are the key properties of [(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?
[(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 has a molecular weight of 593.66 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 20697759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).