3-[5-chloro-2-[2-[[5-chloro-3-[1-[6-[5-(methylsulfonylcarbamoyl)-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]hexanoylamino]pentyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

C61H66Cl2N6O12S5 — CID 59978318

IUPAC3-[5-chloro-2-[2-[[5-chloro-3-[1-[6-[5-(methylsulfonylcarbamoyl)-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]hexanoylamino]pentyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESCCCCC(NC(=O)CCCCCN1C(=CC(=Cc2oc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])CC)Sc2ccc(C(=O)NS(C)(=O)=O)cc21)[n+]1c(C=C(C=C2Oc3ccc(Cl)cc3N2CCCS(=O)(=O)[O-])CC)sc2ccc(Cl)cc21
InChIInChI=1S/C61H66Cl2N6O12S5/c1-5-8-18-54(69-49-39-45(63)23-27-53(49)83-59(69)36-41(7-3)33-56-66(29-14-31-85(74,75)76)47-38-44(62)22-25-50(47)80-56)64-55(70)19-10-9-13-28-67-48-37-43(61(71)65-84(4,72)73)21-26-52(48)82-58(67)35-40(6-2)34-57-68(30-15-32-86(77,78)79)60-46-17-12-11-16-42(46)20-24-51(60)81-57/h11-12,16-17,20-27,33-39,54H,5-10,13-15,18-19,28-32H2,1-4H3,(H2-2,64,65,70,71,74,75,76,77,78,79)
InChIKeyWXQIIYPDOJAKQS-UHFFFAOYSA-N
MW1306.47 g/mol
LogP12.09
Rot. Bonds27

About 3-[5-chloro-2-[2-[[5-chloro-3-[1-[6-[5-(methylsulfonylcarbamoyl)-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]hexanoylamino]pentyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

3-[5-chloro-2-[2-[[5-chloro-3-[1-[6-[5-(methylsulfonylcarbamoyl)-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]hexanoylamino]pentyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 59978318) has the molecular formula C61H66Cl2N6O12S5 and a molecular weight of 1306.47 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-[[5-chloro-3-[1-[6-[5-(methylsulfonylcarbamoyl)-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]hexanoylamino]pentyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[5-chloro-2-[2-[[5-chloro-3-[1-[6-[5-(methylsulfonylcarbamoyl)-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]hexanoylamino]pentyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
PubChem CID59978318
Molecular FormulaC61H66Cl2N6O12S5
Molecular Weight1306.47 g/mol
Exact Mass1304.27
IUPAC Name3-[5-chloro-2-[2-[[5-chloro-3-[1-[6-[5-(methylsulfonylcarbamoyl)-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]hexanoylamino]pentyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESCCCCC(NC(=O)CCCCCN1C(=CC(=Cc2oc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])CC)Sc2ccc(C(=O)NS(C)(=O)=O)cc21)[n+]1c(C=C(C=C2Oc3ccc(Cl)cc3N2CCCS(=O)(=O)[O-])CC)sc2ccc(Cl)cc21
InChIInChI=1S/C61H66Cl2N6O12S5/c1-5-8-18-54(69-49-39-45(63)23-27-53(49)83-59(69)36-41(7-3)33-56-66(29-14-31-85(74,75)76)47-38-44(62)22-25-50(47)80-56)64-55(70)19-10-9-13-28-67-48-37-43(61(71)65-84(4,72)73)21-26-52(48)82-58(67)35-40(6-2)34-57-68(30-15-32-86(77,78)79)60-46-17-12-11-16-42(46)20-24-51(60)81-57/h11-12,16-17,20-27,33-39,54H,5-10,13-15,18-19,28-32H2,1-4H3,(H2-2,64,65,70,71,74,75,76,77,78,79)
InChIKeyWXQIIYPDOJAKQS-UHFFFAOYSA-N
XLogP12.09
TPSA243.35 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001306.47
LogP ≤ 512.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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 3-[5-chloro-2-[2-[[5-chloro-3-[1-[6-[5-(methylsulfonylcarbamoyl)-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]hexanoylamino]pentyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[5-chloro-2-[2-[[5-chloro-3-[1-[6-[5-(methylsulfonylcarbamoyl)-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]hexanoylamino]pentyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (CID 59978318) is 3-[5-chloro-2-[2-[[5-chloro-3-[1-[6-[5-(methylsulfonylcarbamoyl)-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]hexanoylamino]pentyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[5-chloro-2-[2-[[5-chloro-3-[1-[6-[5-(methylsulfonylcarbamoyl)-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]hexanoylamino]pentyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[5-chloro-2-[2-[[5-chloro-3-[1-[6-[5-(methylsulfonylcarbamoyl)-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]hexanoylamino]pentyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate is CCCCC(NC(=O)CCCCCN1C(=CC(=Cc2oc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])CC)Sc2ccc(C(=O)NS(C)(=O)=O)cc21)[n+]1c(C=C(C=C2Oc3ccc(Cl)cc3N2CCCS(=O)(=O)[O-])CC)sc2ccc(Cl)cc21.
What is the InChIKey of 3-[5-chloro-2-[2-[[5-chloro-3-[1-[6-[5-(methylsulfonylcarbamoyl)-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]hexanoylamino]pentyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The InChIKey is WXQIIYPDOJAKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H66Cl2N6O12S5/c1-5-8-18-54(69-49-39-45(63)23-27-53(49)83-59(69)36-41(7-3)33-56-66(29-14-31-85(74,75)76)47-38-44(62)22-25-50(47)80-56)64-55(70)19-10-9-13-28-67-48-37-43(61(71)65-84(4,72)73)21-26-52(48)82-58(67)35-40(6-2)34-57-68(30-15-32-86(77,78)79)60-46-17-12-11-16-42(46)20-24-51(60)81-57/h11-12,16-17,20-27,33-39,54H,5-10,13-15,18-19,28-32H2,1-4H3,(H2-2,64,65,70,71,74,75,76,77,78,79).
What are the key properties of 3-[5-chloro-2-[2-[[5-chloro-3-[1-[6-[5-(methylsulfonylcarbamoyl)-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]hexanoylamino]pentyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
3-[5-chloro-2-[2-[[5-chloro-3-[1-[6-[5-(methylsulfonylcarbamoyl)-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]hexanoylamino]pentyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate has a molecular weight of 1306.47 g/mol, XLogP of 12.09, 27 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[2-[[5-chloro-3-[1-[6-[5-(methylsulfonylcarbamoyl)-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]hexanoylamino]pentyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 59978318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).