4-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzene-1,3-disulfonic acid

C27H32N2O7S2 — CID 3020898

IUPAC4-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzene-1,3-disulfonic acid
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C27H32N2O7S2/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35/h9-17,27H,5-8H2,1-4H3,(H,30,31,32)(H,33,34,35)
InChIKeyZMQJXVGDHQCYTO-UHFFFAOYSA-N
MW560.69 g/mol
LogP5.16
Rot. Bonds9

About 4-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzene-1,3-disulfonic acid

4-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzene-1,3-disulfonic acid (PubChem CID 3020898) has the molecular formula C27H32N2O7S2 and a molecular weight of 560.69 g/mol. Its IUPAC name is 4-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzene-1,3-disulfonic acid
PubChem CID3020898
Molecular FormulaC27H32N2O7S2
Molecular Weight560.69 g/mol
Exact Mass560.17
IUPAC Name4-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzene-1,3-disulfonic acid
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C27H32N2O7S2/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35/h9-17,27H,5-8H2,1-4H3,(H,30,31,32)(H,33,34,35)
InChIKeyZMQJXVGDHQCYTO-UHFFFAOYSA-N
XLogP5.16
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', '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-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzene-1,3-disulfonic acid (CID 3020898) is 4-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzene-1,3-disulfonic acid is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 4-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzene-1,3-disulfonic acid?
The InChIKey is ZMQJXVGDHQCYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O7S2/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35/h9-17,27H,5-8H2,1-4H3,(H,30,31,32)(H,33,34,35).
What are the key properties of 4-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzene-1,3-disulfonic acid?
4-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzene-1,3-disulfonic acid has a molecular weight of 560.69 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 3020898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).