sodium 4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate

C33H38N2NaO7S3+ — CID 20665761

IUPACsodium 4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
SMILESCCC(/C=C1\Sc2cc(C)c(C)cc2N1CCCCS(=O)(=O)[O-])=C\c1oc2ccc3ccccc3c2[n+]1CCC(C)S(=O)(=O)O.[Na+]
InChIInChI=1S/C33H38N2O7S3.Na/c1-5-25(21-32-34(15-8-9-17-44(36,37)38)28-18-22(2)23(3)19-30(28)43-32)20-31-35(16-14-24(4)45(39,40)41)33-27-11-7-6-10-26(27)12-13-29(33)42-31;/h6-7,10-13,18-21,24H,5,8-9,14-17H2,1-4H3,(H-,36,37,38,39,40,41);/q;+1
InChIKeyPXLJQUUJSAHVCI-UHFFFAOYSA-N
MW693.87 g/mol
LogP3.73
Rot. Bonds12

About sodium 4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate

sodium 4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate (PubChem CID 20665761) has the molecular formula C33H38N2NaO7S3+ and a molecular weight of 693.87 g/mol. Its IUPAC name is sodium 4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate.

Molecular Properties

Compound Namesodium 4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
PubChem CID20665761
Molecular FormulaC33H38N2NaO7S3+
Molecular Weight693.87 g/mol
Exact Mass693.17
IUPAC Namesodium 4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
SMILESCCC(/C=C1\Sc2cc(C)c(C)cc2N1CCCCS(=O)(=O)[O-])=C\c1oc2ccc3ccccc3c2[n+]1CCC(C)S(=O)(=O)O.[Na+]
InChIInChI=1S/C33H38N2O7S3.Na/c1-5-25(21-32-34(15-8-9-17-44(36,37)38)28-18-22(2)23(3)19-30(28)43-32)20-31-35(16-14-24(4)45(39,40)41)33-27-11-7-6-10-26(27)12-13-29(33)42-31;/h6-7,10-13,18-21,24H,5,8-9,14-17H2,1-4H3,(H-,36,37,38,39,40,41);/q;+1
InChIKeyPXLJQUUJSAHVCI-UHFFFAOYSA-N
XLogP3.73
TPSA131.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.87
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate?
The IUPAC name of sodium 4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate (CID 20665761) is sodium 4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate.
What is the SMILES notation for sodium 4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate?
The canonical SMILES for sodium 4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate is CCC(/C=C1\Sc2cc(C)c(C)cc2N1CCCCS(=O)(=O)[O-])=C\c1oc2ccc3ccccc3c2[n+]1CCC(C)S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate?
The InChIKey is PXLJQUUJSAHVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O7S3.Na/c1-5-25(21-32-34(15-8-9-17-44(36,37)38)28-18-22(2)23(3)19-30(28)43-32)20-31-35(16-14-24(4)45(39,40)41)33-27-11-7-6-10-26(27)12-13-29(33)42-31;/h6-7,10-13,18-21,24H,5,8-9,14-17H2,1-4H3,(H-,36,37,38,39,40,41);/q;+1.
What are the key properties of sodium 4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate?
sodium 4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate has a molecular weight of 693.87 g/mol, XLogP of 3.73, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate is sourced from PubChem (CID 20665761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).