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

C30H31ClN2NaO7S3+ — CID 20665763

IUPACsodium 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
SMILESCCC(/C=C1\Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)[O-])=C\c1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O.[Na+]
InChIInChI=1S/C30H31ClN2O7S3.Na/c1-2-21(19-29-32(14-5-6-16-42(34,35)36)25-20-23(31)11-13-27(25)41-29)18-28-33(15-7-17-43(37,38)39)30-24-9-4-3-8-22(24)10-12-26(30)40-28;/h3-4,8-13,18-20H,2,5-7,14-17H2,1H3,(H-,34,35,36,37,38,39);/q;+1
InChIKeyBMMNMABJMLYCTN-UHFFFAOYSA-N
MW686.23 g/mol
LogP3.38
Rot. Bonds12

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

sodium 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate (PubChem CID 20665763) has the molecular formula C30H31ClN2NaO7S3+ and a molecular weight of 686.23 g/mol. Its IUPAC name is sodium 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)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-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
PubChem CID20665763
Molecular FormulaC30H31ClN2NaO7S3+
Molecular Weight686.23 g/mol
Exact Mass685.09
IUPAC Namesodium 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
SMILESCCC(/C=C1\Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)[O-])=C\c1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O.[Na+]
InChIInChI=1S/C30H31ClN2O7S3.Na/c1-2-21(19-29-32(14-5-6-16-42(34,35)36)25-20-23(31)11-13-27(25)41-29)18-28-33(15-7-17-43(37,38)39)30-24-9-4-3-8-22(24)10-12-26(30)40-28;/h3-4,8-13,18-20H,2,5-7,14-17H2,1H3,(H-,34,35,36,37,38,39);/q;+1
InChIKeyBMMNMABJMLYCTN-UHFFFAOYSA-N
XLogP3.38
TPSA131.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.23
LogP ≤ 53.38
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'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)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-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate (CID 20665763) is sodium 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)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-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)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-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate is CCC(/C=C1\Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)[O-])=C\c1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O.[Na+].
What is the InChIKey of sodium 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate?
The InChIKey is BMMNMABJMLYCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2O7S3.Na/c1-2-21(19-29-32(14-5-6-16-42(34,35)36)25-20-23(31)11-13-27(25)41-29)18-28-33(15-7-17-43(37,38)39)30-24-9-4-3-8-22(24)10-12-26(30)40-28;/h3-4,8-13,18-20H,2,5-7,14-17H2,1H3,(H-,34,35,36,37,38,39);/q;+1.
What are the key properties of sodium 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate?
sodium 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate has a molecular weight of 686.23 g/mol, XLogP of 3.38, 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-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate is sourced from PubChem (CID 20665763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).