potassium 3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

C31H33KN2O7S3 — CID 20710554

IUPACpotassium 3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
SMILESCCC(=C/c1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-])/C=C1\Sc2cc(C)c(C)cc2N1CCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C31H34N2O7S3.K/c1-4-23(20-30-32(13-7-15-42(34,35)36)26-17-21(2)22(3)18-28(26)41-30)19-29-33(14-8-16-43(37,38)39)31-25-10-6-5-9-24(25)11-12-27(31)40-29;/h5-6,9-12,17-20H,4,7-8,13-16H2,1-3H3,(H-,34,35,36,37,38,39);/q;+1/p-1
InChIKeyBTVSEIZEADQQBH-UHFFFAOYSA-M
MW680.91 g/mol
LogP2.61
Rot. Bonds11

About potassium 3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

potassium 3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 20710554) has the molecular formula C31H33KN2O7S3 and a molecular weight of 680.91 g/mol. Its IUPAC name is potassium 3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Namepotassium 3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
PubChem CID20710554
Molecular FormulaC31H33KN2O7S3
Molecular Weight680.91 g/mol
Exact Mass680.11
IUPAC Namepotassium 3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
SMILESCCC(=C/c1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-])/C=C1\Sc2cc(C)c(C)cc2N1CCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C31H34N2O7S3.K/c1-4-23(20-30-32(13-7-15-42(34,35)36)26-17-21(2)22(3)18-28(26)41-30)19-29-33(14-8-16-43(37,38)39)31-25-10-6-5-9-24(25)11-12-27(31)40-29;/h5-6,9-12,17-20H,4,7-8,13-16H2,1-3H3,(H-,34,35,36,37,38,39);/q;+1/p-1
InChIKeyBTVSEIZEADQQBH-UHFFFAOYSA-M
XLogP2.61
TPSA134.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.91
LogP ≤ 52.61
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 potassium 3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium 3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?
The IUPAC name of potassium 3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 20710554) is potassium 3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.
What is the SMILES notation for potassium 3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?
The canonical SMILES for potassium 3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is CCC(=C/c1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-])/C=C1\Sc2cc(C)c(C)cc2N1CCCS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?
The InChIKey is BTVSEIZEADQQBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H34N2O7S3.K/c1-4-23(20-30-32(13-7-15-42(34,35)36)26-17-21(2)22(3)18-28(26)41-30)19-29-33(14-8-16-43(37,38)39)31-25-10-6-5-9-24(25)11-12-27(31)40-29;/h5-6,9-12,17-20H,4,7-8,13-16H2,1-3H3,(H-,34,35,36,37,38,39);/q;+1/p-1.
What are the key properties of potassium 3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?
potassium 3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 680.91 g/mol, XLogP of 2.61, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 20710554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).