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

C59H62Cl2N6O12S5 — CID 59098843

IUPAC3-[5-chloro-2-[3-[5-chloro-3-[1-[6-[2-[2-methyl-3-[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-5-(methylsulfonylcarbamoyl)-1,3-benzothiazol-3-yl]hexanoylamino]pentyl]-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESCCCCC(NC(=O)CCCCCN1C(=CC(C)=Cc2oc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(C(=O)NS(C)(=O)=O)cc21)[n+]1c(C=C(C)C=C2Oc3ccc(Cl)cc3N2CCCS(=O)(=O)[O-])sc2ccc(Cl)cc21
InChIInChI=1S/C59H62Cl2N6O12S5/c1-5-6-16-52(67-47-37-43(61)21-25-51(47)81-57(67)34-39(3)31-54-64(27-12-29-83(72,73)74)45-36-42(60)20-23-48(45)78-54)62-53(68)17-8-7-11-26-65-46-35-41(59(69)63-82(4,70)71)19-24-50(46)80-56(65)33-38(2)32-55-66(28-13-30-84(75,76)77)58-44-15-10-9-14-40(44)18-22-49(58)79-55/h9-10,14-15,18-25,31-37,52H,5-8,11-13,16-17,26-30H2,1-4H3,(H2-2,62,63,68,69,72,73,74,75,76,77)
InChIKeyVWPAJCMKKDDLKT-UHFFFAOYSA-N
MW1278.42 g/mol
LogP11.31
Rot. Bonds25

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

3-[5-chloro-2-[3-[5-chloro-3-[1-[6-[2-[2-methyl-3-[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-5-(methylsulfonylcarbamoyl)-1,3-benzothiazol-3-yl]hexanoylamino]pentyl]-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 59098843) has the molecular formula C59H62Cl2N6O12S5 and a molecular weight of 1278.42 g/mol. Its IUPAC name is 3-[5-chloro-2-[3-[5-chloro-3-[1-[6-[2-[2-methyl-3-[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-5-(methylsulfonylcarbamoyl)-1,3-benzothiazol-3-yl]hexanoylamino]pentyl]-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[5-chloro-2-[3-[5-chloro-3-[1-[6-[2-[2-methyl-3-[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-5-(methylsulfonylcarbamoyl)-1,3-benzothiazol-3-yl]hexanoylamino]pentyl]-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
PubChem CID59098843
Molecular FormulaC59H62Cl2N6O12S5
Molecular Weight1278.42 g/mol
Exact Mass1276.24
IUPAC Name3-[5-chloro-2-[3-[5-chloro-3-[1-[6-[2-[2-methyl-3-[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-5-(methylsulfonylcarbamoyl)-1,3-benzothiazol-3-yl]hexanoylamino]pentyl]-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESCCCCC(NC(=O)CCCCCN1C(=CC(C)=Cc2oc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(C(=O)NS(C)(=O)=O)cc21)[n+]1c(C=C(C)C=C2Oc3ccc(Cl)cc3N2CCCS(=O)(=O)[O-])sc2ccc(Cl)cc21
InChIInChI=1S/C59H62Cl2N6O12S5/c1-5-6-16-52(67-47-37-43(61)21-25-51(47)81-57(67)34-39(3)31-54-64(27-12-29-83(72,73)74)45-36-42(60)20-23-48(45)78-54)62-53(68)17-8-7-11-26-65-46-35-41(59(69)63-82(4,70)71)19-24-50(46)80-56(65)33-38(2)32-55-66(28-13-30-84(75,76)77)58-44-15-10-9-14-40(44)18-22-49(58)79-55/h9-10,14-15,18-25,31-37,52H,5-8,11-13,16-17,26-30H2,1-4H3,(H2-2,62,63,68,69,72,73,74,75,76,77)
InChIKeyVWPAJCMKKDDLKT-UHFFFAOYSA-N
XLogP11.31
TPSA243.35 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001278.42
LogP ≤ 511.31
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'}

Analyze 3-[5-chloro-2-[3-[5-chloro-3-[1-[6-[2-[2-methyl-3-[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-5-(methylsulfonylcarbamoyl)-1,3-benzothiazol-3-yl]hexanoylamino]pentyl]-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[3-[5-chloro-3-[1-[6-[2-[2-methyl-3-[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-5-(methylsulfonylcarbamoyl)-1,3-benzothiazol-3-yl]hexanoylamino]pentyl]-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[5-chloro-2-[3-[5-chloro-3-[1-[6-[2-[2-methyl-3-[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-5-(methylsulfonylcarbamoyl)-1,3-benzothiazol-3-yl]hexanoylamino]pentyl]-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (CID 59098843) is 3-[5-chloro-2-[3-[5-chloro-3-[1-[6-[2-[2-methyl-3-[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-5-(methylsulfonylcarbamoyl)-1,3-benzothiazol-3-yl]hexanoylamino]pentyl]-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[5-chloro-2-[3-[5-chloro-3-[1-[6-[2-[2-methyl-3-[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-5-(methylsulfonylcarbamoyl)-1,3-benzothiazol-3-yl]hexanoylamino]pentyl]-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[5-chloro-2-[3-[5-chloro-3-[1-[6-[2-[2-methyl-3-[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-5-(methylsulfonylcarbamoyl)-1,3-benzothiazol-3-yl]hexanoylamino]pentyl]-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate is CCCCC(NC(=O)CCCCCN1C(=CC(C)=Cc2oc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(C(=O)NS(C)(=O)=O)cc21)[n+]1c(C=C(C)C=C2Oc3ccc(Cl)cc3N2CCCS(=O)(=O)[O-])sc2ccc(Cl)cc21.
What is the InChIKey of 3-[5-chloro-2-[3-[5-chloro-3-[1-[6-[2-[2-methyl-3-[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-5-(methylsulfonylcarbamoyl)-1,3-benzothiazol-3-yl]hexanoylamino]pentyl]-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The InChIKey is VWPAJCMKKDDLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H62Cl2N6O12S5/c1-5-6-16-52(67-47-37-43(61)21-25-51(47)81-57(67)34-39(3)31-54-64(27-12-29-83(72,73)74)45-36-42(60)20-23-48(45)78-54)62-53(68)17-8-7-11-26-65-46-35-41(59(69)63-82(4,70)71)19-24-50(46)80-56(65)33-38(2)32-55-66(28-13-30-84(75,76)77)58-44-15-10-9-14-40(44)18-22-49(58)79-55/h9-10,14-15,18-25,31-37,52H,5-8,11-13,16-17,26-30H2,1-4H3,(H2-2,62,63,68,69,72,73,74,75,76,77).
What are the key properties of 3-[5-chloro-2-[3-[5-chloro-3-[1-[6-[2-[2-methyl-3-[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-5-(methylsulfonylcarbamoyl)-1,3-benzothiazol-3-yl]hexanoylamino]pentyl]-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
3-[5-chloro-2-[3-[5-chloro-3-[1-[6-[2-[2-methyl-3-[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-5-(methylsulfonylcarbamoyl)-1,3-benzothiazol-3-yl]hexanoylamino]pentyl]-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate has a molecular weight of 1278.42 g/mol, XLogP of 11.31, 25 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[3-[5-chloro-3-[1-[6-[2-[2-methyl-3-[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-5-(methylsulfonylcarbamoyl)-1,3-benzothiazol-3-yl]hexanoylamino]pentyl]-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 59098843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).