2-(3,6-Bis(ethylamino)-2,7-dimethylxanthylium-9-yl)-5-sulfobenzenesulfonate, sodium salt

C25H26N2NaO7S2 — CID 131855567

IUPAC—
SMILESCCNc1cc2oc3c/c(=[NH+]\CC)c(C)cc-3c(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)[O-])c2cc1C.[Na]
InChIInChI=1S/C25H26N2O7S2.Na/c1-5-26-20-12-22-18(9-14(20)3)25(19-10-15(4)21(27-6-2)13-23(19)34-22)17-8-7-16(35(28,29)30)11-24(17)36(31,32)33;/h7-13,26H,5-6H2,1-4H3,(H,28,29,30)(H,31,32,33);/b27-21+;
InChIKeySTIJTUXGFIBCBV-XTNAOULASA-N
MW553.61 g/mol
LogP2.02
Rot. Bonds6

About 2-(3,6-Bis(ethylamino)-2,7-dimethylxanthylium-9-yl)-5-sulfobenzenesulfonate, sodium salt

2-(3,6-Bis(ethylamino)-2,7-dimethylxanthylium-9-yl)-5-sulfobenzenesulfonate, sodium salt (PubChem CID 131855567) has the molecular formula C25H26N2NaO7S2 and a molecular weight of 553.61 g/mol.

Molecular Properties

Compound Name2-(3,6-Bis(ethylamino)-2,7-dimethylxanthylium-9-yl)-5-sulfobenzenesulfonate, sodium salt
PubChem CID131855567
Molecular FormulaC25H26N2NaO7S2
Molecular Weight553.61 g/mol
Exact Mass553.11
IUPAC Name—
SMILESCCNc1cc2oc3c/c(=[NH+]\CC)c(C)cc-3c(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)[O-])c2cc1C.[Na]
InChIInChI=1S/C25H26N2O7S2.Na/c1-5-26-20-12-22-18(9-14(20)3)25(19-10-15(4)21(27-6-2)13-23(19)34-22)17-8-7-16(35(28,29)30)11-24(17)36(31,32)33;/h7-13,26H,5-6H2,1-4H3,(H,28,29,30)(H,31,32,33);/b27-21+;
InChIKeySTIJTUXGFIBCBV-XTNAOULASA-N
XLogP2.02
TPSA150.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.61
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 2-(3,6-Bis(ethylamino)-2,7-dimethylxanthylium-9-yl)-5-sulfobenzenesulfonate, sodium salt?
The IUPAC name of 2-(3,6-Bis(ethylamino)-2,7-dimethylxanthylium-9-yl)-5-sulfobenzenesulfonate, sodium salt (CID 131855567) is not available.
What is the SMILES notation for 2-(3,6-Bis(ethylamino)-2,7-dimethylxanthylium-9-yl)-5-sulfobenzenesulfonate, sodium salt?
The canonical SMILES for 2-(3,6-Bis(ethylamino)-2,7-dimethylxanthylium-9-yl)-5-sulfobenzenesulfonate, sodium salt is CCNc1cc2oc3c/c(=[NH+]\CC)c(C)cc-3c(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)[O-])c2cc1C.[Na].
What is the InChIKey of 2-(3,6-Bis(ethylamino)-2,7-dimethylxanthylium-9-yl)-5-sulfobenzenesulfonate, sodium salt?
The InChIKey is STIJTUXGFIBCBV-XTNAOULASA-N. The full InChI is InChI=1S/C25H26N2O7S2.Na/c1-5-26-20-12-22-18(9-14(20)3)25(19-10-15(4)21(27-6-2)13-23(19)34-22)17-8-7-16(35(28,29)30)11-24(17)36(31,32)33;/h7-13,26H,5-6H2,1-4H3,(H,28,29,30)(H,31,32,33);/b27-21+;.
What are the key properties of 2-(3,6-Bis(ethylamino)-2,7-dimethylxanthylium-9-yl)-5-sulfobenzenesulfonate, sodium salt?
2-(3,6-Bis(ethylamino)-2,7-dimethylxanthylium-9-yl)-5-sulfobenzenesulfonate, sodium salt has a molecular weight of 553.61 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-Bis(ethylamino)-2,7-dimethylxanthylium-9-yl)-5-sulfobenzenesulfonate, sodium salt is sourced from PubChem (CID 131855567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).