4-[2,7-bis(2,6-dimethylanilino)xanthen-10-ium-9-yl]benzene-1,3-disulfonic acid

C35H31N2O7S2+ — CID 58942415

IUPAC4-[2,7-bis(2,6-dimethylanilino)xanthen-10-ium-9-yl]benzene-1,3-disulfonic acid
SMILESCc1cccc(C)c1Nc1ccc2[o+]c3ccc(Nc4c(C)cccc4C)cc3c(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)c2c1
InChIInChI=1S/C35H30N2O7S2/c1-20-7-5-8-21(2)34(20)36-24-11-15-30-28(17-24)33(27-14-13-26(45(38,39)40)19-32(27)46(41,42)43)29-18-25(12-16-31(29)44-30)37-35-22(3)9-6-10-23(35)4/h5-19,36-37H,1-4H3,(H-,38,39,40,41,42,43)/p+1
InChIKeyXYDUEBBOUHWLJT-UHFFFAOYSA-O
MW655.77 g/mol
LogP8.75
Rot. Bonds7

About 4-[2,7-bis(2,6-dimethylanilino)xanthen-10-ium-9-yl]benzene-1,3-disulfonic acid

4-[2,7-bis(2,6-dimethylanilino)xanthen-10-ium-9-yl]benzene-1,3-disulfonic acid (PubChem CID 58942415) has the molecular formula C35H31N2O7S2+ and a molecular weight of 655.77 g/mol. Its IUPAC name is 4-[2,7-bis(2,6-dimethylanilino)xanthen-10-ium-9-yl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[2,7-bis(2,6-dimethylanilino)xanthen-10-ium-9-yl]benzene-1,3-disulfonic acid
PubChem CID58942415
Molecular FormulaC35H31N2O7S2+
Molecular Weight655.77 g/mol
Exact Mass655.16
IUPAC Name4-[2,7-bis(2,6-dimethylanilino)xanthen-10-ium-9-yl]benzene-1,3-disulfonic acid
SMILESCc1cccc(C)c1Nc1ccc2[o+]c3ccc(Nc4c(C)cccc4C)cc3c(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)c2c1
InChIInChI=1S/C35H30N2O7S2/c1-20-7-5-8-21(2)34(20)36-24-11-15-30-28(17-24)33(27-14-13-26(45(38,39)40)19-32(27)46(41,42)43)29-18-25(12-16-31(29)44-30)37-35-22(3)9-6-10-23(35)4/h5-19,36-37H,1-4H3,(H-,38,39,40,41,42,43)/p+1
InChIKeyXYDUEBBOUHWLJT-UHFFFAOYSA-O
XLogP8.75
TPSA144.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.77
LogP ≤ 58.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,7-bis(2,6-dimethylanilino)xanthen-10-ium-9-yl]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[2,7-bis(2,6-dimethylanilino)xanthen-10-ium-9-yl]benzene-1,3-disulfonic acid (CID 58942415) is 4-[2,7-bis(2,6-dimethylanilino)xanthen-10-ium-9-yl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[2,7-bis(2,6-dimethylanilino)xanthen-10-ium-9-yl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[2,7-bis(2,6-dimethylanilino)xanthen-10-ium-9-yl]benzene-1,3-disulfonic acid is Cc1cccc(C)c1Nc1ccc2[o+]c3ccc(Nc4c(C)cccc4C)cc3c(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)c2c1.
What is the InChIKey of 4-[2,7-bis(2,6-dimethylanilino)xanthen-10-ium-9-yl]benzene-1,3-disulfonic acid?
The InChIKey is XYDUEBBOUHWLJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H30N2O7S2/c1-20-7-5-8-21(2)34(20)36-24-11-15-30-28(17-24)33(27-14-13-26(45(38,39)40)19-32(27)46(41,42)43)29-18-25(12-16-31(29)44-30)37-35-22(3)9-6-10-23(35)4/h5-19,36-37H,1-4H3,(H-,38,39,40,41,42,43)/p+1.
What are the key properties of 4-[2,7-bis(2,6-dimethylanilino)xanthen-10-ium-9-yl]benzene-1,3-disulfonic acid?
4-[2,7-bis(2,6-dimethylanilino)xanthen-10-ium-9-yl]benzene-1,3-disulfonic acid has a molecular weight of 655.77 g/mol, XLogP of 8.75, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,7-bis(2,6-dimethylanilino)xanthen-10-ium-9-yl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 58942415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).