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

C31H34N2NaO7S3+ — CID 59038654

IUPACsodium 3-[5,6-dimethyl-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
SMILESCCC(=Cc1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)C=C1Sc2cc(C)c(C)cc2N1CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C31H34N2O7S3.Na/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
InChIKeyMIZZPAXXHGGQQK-UHFFFAOYSA-N
MW665.81 g/mol
LogP2.95
Rot. Bonds11

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

sodium 3-[5,6-dimethyl-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 59038654) has the molecular formula C31H34N2NaO7S3+ and a molecular weight of 665.81 g/mol. Its IUPAC name is sodium 3-[5,6-dimethyl-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[5,6-dimethyl-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
PubChem CID59038654
Molecular FormulaC31H34N2NaO7S3+
Molecular Weight665.81 g/mol
Exact Mass665.14
IUPAC Namesodium 3-[5,6-dimethyl-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
SMILESCCC(=Cc1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)C=C1Sc2cc(C)c(C)cc2N1CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C31H34N2O7S3.Na/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
InChIKeyMIZZPAXXHGGQQK-UHFFFAOYSA-N
XLogP2.95
TPSA131.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.81
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of sodium 3-[5,6-dimethyl-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?
The IUPAC name of sodium 3-[5,6-dimethyl-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 59038654) is sodium 3-[5,6-dimethyl-2-[2-[[1-(3-sulfopropyl)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 sodium 3-[5,6-dimethyl-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?
The canonical SMILES for sodium 3-[5,6-dimethyl-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is CCC(=Cc1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)C=C1Sc2cc(C)c(C)cc2N1CCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[5,6-dimethyl-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?
The InChIKey is MIZZPAXXHGGQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O7S3.Na/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.
What are the key properties of sodium 3-[5,6-dimethyl-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?
sodium 3-[5,6-dimethyl-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 665.81 g/mol, XLogP of 2.95, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[5,6-dimethyl-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 59038654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).