3',6'-diamino-3-oxo-2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]spiro[isoindole-1,9'-xanthene]-4',5'-disulfonic acid

C35H31F4N3O14S2 — CID 171418189

IUPAC3',6'-diamino-3-oxo-2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]spiro[isoindole-1,9'-xanthene]-4',5'-disulfonic acid
SMILESNc1ccc2c(c1S(=O)(=O)O)Oc1c(ccc(N)c1S(=O)(=O)O)C21c2ccccc2C(=O)N1OCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C35H31F4N3O14S2/c36-22-17-23(37)28(39)31(27(22)38)55-26(43)9-10-51-11-12-52-13-14-53-15-16-54-42-34(44)18-3-1-2-4-19(18)35(42)20-5-7-24(40)32(57(45,46)47)29(20)56-30-21(35)6-8-25(41)33(30)58(48,49)50/h1-8,17H,9-16,40-41H2,(H,45,46,47)(H,48,49,50)
InChIKeyQGPFZCRFGLCBMA-UHFFFAOYSA-N
MW857.77 g/mol
LogP3.73
Rot. Bonds16

About 3',6'-diamino-3-oxo-2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]spiro[isoindole-1,9'-xanthene]-4',5'-disulfonic acid

3',6'-diamino-3-oxo-2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]spiro[isoindole-1,9'-xanthene]-4',5'-disulfonic acid (PubChem CID 171418189) has the molecular formula C35H31F4N3O14S2 and a molecular weight of 857.77 g/mol. Its IUPAC name is 3',6'-diamino-3-oxo-2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]spiro[isoindole-1,9'-xanthene]-4',5'-disulfonic acid.

Molecular Properties

Compound Name3',6'-diamino-3-oxo-2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]spiro[isoindole-1,9'-xanthene]-4',5'-disulfonic acid
PubChem CID171418189
Molecular FormulaC35H31F4N3O14S2
Molecular Weight857.77 g/mol
Exact Mass857.12
IUPAC Name3',6'-diamino-3-oxo-2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]spiro[isoindole-1,9'-xanthene]-4',5'-disulfonic acid
SMILESNc1ccc2c(c1S(=O)(=O)O)Oc1c(ccc(N)c1S(=O)(=O)O)C21c2ccccc2C(=O)N1OCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C35H31F4N3O14S2/c36-22-17-23(37)28(39)31(27(22)38)55-26(43)9-10-51-11-12-52-13-14-53-15-16-54-42-34(44)18-3-1-2-4-19(18)35(42)20-5-7-24(40)32(57(45,46)47)29(20)56-30-21(35)6-8-25(41)33(30)58(48,49)50/h1-8,17H,9-16,40-41H2,(H,45,46,47)(H,48,49,50)
InChIKeyQGPFZCRFGLCBMA-UHFFFAOYSA-N
XLogP3.73
TPSA253.54 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.77
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3',6'-diamino-3-oxo-2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]spiro[isoindole-1,9'-xanthene]-4',5'-disulfonic acid?
The IUPAC name of 3',6'-diamino-3-oxo-2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]spiro[isoindole-1,9'-xanthene]-4',5'-disulfonic acid (CID 171418189) is 3',6'-diamino-3-oxo-2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]spiro[isoindole-1,9'-xanthene]-4',5'-disulfonic acid.
What is the SMILES notation for 3',6'-diamino-3-oxo-2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]spiro[isoindole-1,9'-xanthene]-4',5'-disulfonic acid?
The canonical SMILES for 3',6'-diamino-3-oxo-2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]spiro[isoindole-1,9'-xanthene]-4',5'-disulfonic acid is Nc1ccc2c(c1S(=O)(=O)O)Oc1c(ccc(N)c1S(=O)(=O)O)C21c2ccccc2C(=O)N1OCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 3',6'-diamino-3-oxo-2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]spiro[isoindole-1,9'-xanthene]-4',5'-disulfonic acid?
The InChIKey is QGPFZCRFGLCBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F4N3O14S2/c36-22-17-23(37)28(39)31(27(22)38)55-26(43)9-10-51-11-12-52-13-14-53-15-16-54-42-34(44)18-3-1-2-4-19(18)35(42)20-5-7-24(40)32(57(45,46)47)29(20)56-30-21(35)6-8-25(41)33(30)58(48,49)50/h1-8,17H,9-16,40-41H2,(H,45,46,47)(H,48,49,50).
What are the key properties of 3',6'-diamino-3-oxo-2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]spiro[isoindole-1,9'-xanthene]-4',5'-disulfonic acid?
3',6'-diamino-3-oxo-2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]spiro[isoindole-1,9'-xanthene]-4',5'-disulfonic acid has a molecular weight of 857.77 g/mol, XLogP of 3.73, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-diamino-3-oxo-2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]spiro[isoindole-1,9'-xanthene]-4',5'-disulfonic acid is sourced from PubChem (CID 171418189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).