4-[3,6-bis(diethylamino)-2,7-dimethyl-9H-xanthen-9-yl]benzene-1,3-disulfonic acid

C29H36N2O7S2 — CID 173210437

IUPAC4-[3,6-bis(diethylamino)-2,7-dimethyl-9H-xanthen-9-yl]benzene-1,3-disulfonic acid
SMILESCCN(CC)c1cc2c(cc1C)C(c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O)c1cc(C)c(N(CC)CC)cc1O2
InChIInChI=1S/C29H36N2O7S2/c1-7-30(8-2)24-16-26-22(13-18(24)5)29(21-12-11-20(39(32,33)34)15-28(21)40(35,36)37)23-14-19(6)25(17-27(23)38-26)31(9-3)10-4/h11-17,29H,7-10H2,1-6H3,(H,32,33,34)(H,35,36,37)
InChIKeyDCRCSSBYBKUTNG-UHFFFAOYSA-N
MW588.75 g/mol
LogP5.78
Rot. Bonds9

About 4-[3,6-bis(diethylamino)-2,7-dimethyl-9H-xanthen-9-yl]benzene-1,3-disulfonic acid

4-[3,6-bis(diethylamino)-2,7-dimethyl-9H-xanthen-9-yl]benzene-1,3-disulfonic acid (PubChem CID 173210437) has the molecular formula C29H36N2O7S2 and a molecular weight of 588.75 g/mol. Its IUPAC name is 4-[3,6-bis(diethylamino)-2,7-dimethyl-9H-xanthen-9-yl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[3,6-bis(diethylamino)-2,7-dimethyl-9H-xanthen-9-yl]benzene-1,3-disulfonic acid
PubChem CID173210437
Molecular FormulaC29H36N2O7S2
Molecular Weight588.75 g/mol
Exact Mass588.20
IUPAC Name4-[3,6-bis(diethylamino)-2,7-dimethyl-9H-xanthen-9-yl]benzene-1,3-disulfonic acid
SMILESCCN(CC)c1cc2c(cc1C)C(c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O)c1cc(C)c(N(CC)CC)cc1O2
InChIInChI=1S/C29H36N2O7S2/c1-7-30(8-2)24-16-26-22(13-18(24)5)29(21-12-11-20(39(32,33)34)15-28(21)40(35,36)37)23-14-19(6)25(17-27(23)38-26)31(9-3)10-4/h11-17,29H,7-10H2,1-6H3,(H,32,33,34)(H,35,36,37)
InChIKeyDCRCSSBYBKUTNG-UHFFFAOYSA-N
XLogP5.78
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 55.78
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)-2,7-dimethyl-9H-xanthen-9-yl]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[3,6-bis(diethylamino)-2,7-dimethyl-9H-xanthen-9-yl]benzene-1,3-disulfonic acid (CID 173210437) is 4-[3,6-bis(diethylamino)-2,7-dimethyl-9H-xanthen-9-yl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[3,6-bis(diethylamino)-2,7-dimethyl-9H-xanthen-9-yl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[3,6-bis(diethylamino)-2,7-dimethyl-9H-xanthen-9-yl]benzene-1,3-disulfonic acid is CCN(CC)c1cc2c(cc1C)C(c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O)c1cc(C)c(N(CC)CC)cc1O2.
What is the InChIKey of 4-[3,6-bis(diethylamino)-2,7-dimethyl-9H-xanthen-9-yl]benzene-1,3-disulfonic acid?
The InChIKey is DCRCSSBYBKUTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O7S2/c1-7-30(8-2)24-16-26-22(13-18(24)5)29(21-12-11-20(39(32,33)34)15-28(21)40(35,36)37)23-14-19(6)25(17-27(23)38-26)31(9-3)10-4/h11-17,29H,7-10H2,1-6H3,(H,32,33,34)(H,35,36,37).
What are the key properties of 4-[3,6-bis(diethylamino)-2,7-dimethyl-9H-xanthen-9-yl]benzene-1,3-disulfonic acid?
4-[3,6-bis(diethylamino)-2,7-dimethyl-9H-xanthen-9-yl]benzene-1,3-disulfonic acid has a molecular weight of 588.75 g/mol, XLogP of 5.78, 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)-2,7-dimethyl-9H-xanthen-9-yl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 173210437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).