1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-(propan-2-ylamino)ethyl]thiourea;4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-(propan-2-ylamino)ethyl]benzamide;bis(2,2,2-trifluoroacetate)

C58H59F6N7O11S — CID 163500442

IUPAC1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-(propan-2-ylamino)ethyl]thiourea;4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-(propan-2-ylamino)ethyl]benzamide;bis(2,2,2-trifluoroacetate)
SMILESCC(C)NCCNC(=O)c1cc(/C=C/c2cc[n+](C)cc2)c(O)c(/C=C/c2cc[n+](C)cc2)c1.CC(C)NCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H32N4O2.C26H25N3O5S.2C2HF3O2/c1-21(2)29-13-14-30-28(34)26-19-24(7-5-22-9-15-31(3)16-10-22)27(33)25(20-26)8-6-23-11-17-32(4)18-12-23;1-14(2)27-9-10-28-25(35)29-15-3-6-19-18(11-15)24(32)34-26(19)20-7-4-16(30)12-22(20)33-23-13-17(31)5-8-21(23)26;2*3-2(4,5)1(6)7/h5-12,15-21,29H,13-14H2,1-4H3;3-8,11-14,27,30-31H,9-10H2,1-2H3,(H2,28,29,35);2*(H,6,7)
InChIKeyWAXMPKXUWSKBLU-UHFFFAOYSA-N
MW1176.20 g/mol
LogP5.66
Rot. Bonds14

About 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-(propan-2-ylamino)ethyl]thiourea;4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-(propan-2-ylamino)ethyl]benzamide;bis(2,2,2-trifluoroacetate)

1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-(propan-2-ylamino)ethyl]thiourea;4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-(propan-2-ylamino)ethyl]benzamide;bis(2,2,2-trifluoroacetate) (PubChem CID 163500442) has the molecular formula C58H59F6N7O11S and a molecular weight of 1176.20 g/mol. Its IUPAC name is 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-(propan-2-ylamino)ethyl]thiourea;4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-(propan-2-ylamino)ethyl]benzamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-(propan-2-ylamino)ethyl]thiourea;4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-(propan-2-ylamino)ethyl]benzamide;bis(2,2,2-trifluoroacetate)
PubChem CID163500442
Molecular FormulaC58H59F6N7O11S
Molecular Weight1176.20 g/mol
Exact Mass1175.39
IUPAC Name1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-(propan-2-ylamino)ethyl]thiourea;4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-(propan-2-ylamino)ethyl]benzamide;bis(2,2,2-trifluoroacetate)
SMILESCC(C)NCCNC(=O)c1cc(/C=C/c2cc[n+](C)cc2)c(O)c(/C=C/c2cc[n+](C)cc2)c1.CC(C)NCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H32N4O2.C26H25N3O5S.2C2HF3O2/c1-21(2)29-13-14-30-28(34)26-19-24(7-5-22-9-15-31(3)16-10-22)27(33)25(20-26)8-6-23-11-17-32(4)18-12-23;1-14(2)27-9-10-28-25(35)29-15-3-6-19-18(11-15)24(32)34-26(19)20-7-4-16(30)12-22(20)33-23-13-17(31)5-8-21(23)26;2*3-2(4,5)1(6)7/h5-12,15-21,29H,13-14H2,1-4H3;3-8,11-14,27,30-31H,9-10H2,1-2H3,(H2,28,29,35);2*(H,6,7)
InChIKeyWAXMPKXUWSKBLU-UHFFFAOYSA-N
XLogP5.66
TPSA261.46 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001176.20
LogP ≤ 55.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-(propan-2-ylamino)ethyl]thiourea;4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-(propan-2-ylamino)ethyl]benzamide;bis(2,2,2-trifluoroacetate)?
The IUPAC name of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-(propan-2-ylamino)ethyl]thiourea;4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-(propan-2-ylamino)ethyl]benzamide;bis(2,2,2-trifluoroacetate) (CID 163500442) is 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-(propan-2-ylamino)ethyl]thiourea;4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-(propan-2-ylamino)ethyl]benzamide;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-(propan-2-ylamino)ethyl]thiourea;4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-(propan-2-ylamino)ethyl]benzamide;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-(propan-2-ylamino)ethyl]thiourea;4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-(propan-2-ylamino)ethyl]benzamide;bis(2,2,2-trifluoroacetate) is CC(C)NCCNC(=O)c1cc(/C=C/c2cc[n+](C)cc2)c(O)c(/C=C/c2cc[n+](C)cc2)c1.CC(C)NCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-(propan-2-ylamino)ethyl]thiourea;4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-(propan-2-ylamino)ethyl]benzamide;bis(2,2,2-trifluoroacetate)?
The InChIKey is WAXMPKXUWSKBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2.C26H25N3O5S.2C2HF3O2/c1-21(2)29-13-14-30-28(34)26-19-24(7-5-22-9-15-31(3)16-10-22)27(33)25(20-26)8-6-23-11-17-32(4)18-12-23;1-14(2)27-9-10-28-25(35)29-15-3-6-19-18(11-15)24(32)34-26(19)20-7-4-16(30)12-22(20)33-23-13-17(31)5-8-21(23)26;2*3-2(4,5)1(6)7/h5-12,15-21,29H,13-14H2,1-4H3;3-8,11-14,27,30-31H,9-10H2,1-2H3,(H2,28,29,35);2*(H,6,7).
What are the key properties of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-(propan-2-ylamino)ethyl]thiourea;4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-(propan-2-ylamino)ethyl]benzamide;bis(2,2,2-trifluoroacetate)?
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-(propan-2-ylamino)ethyl]thiourea;4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-(propan-2-ylamino)ethyl]benzamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 1176.20 g/mol, XLogP of 5.66, 14 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-(propan-2-ylamino)ethyl]thiourea;4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-(propan-2-ylamino)ethyl]benzamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 163500442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).