sodium 4-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-3-sulfobenzenesulfonate

C25H25N2NaO7S2 — CID 23719921

IUPACsodium 4-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-3-sulfobenzenesulfonate
SMILESCC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)O)c-2cc1C.[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);/q;+1/p-1/b27-21+;
InChIKeyNWWFZBYHUXCUDI-XTNAOULASA-M
MW552.61 g/mol
LogP1.33
Rot. Bonds6

About sodium 4-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-3-sulfobenzenesulfonate

sodium 4-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-3-sulfobenzenesulfonate (PubChem CID 23719921) has the molecular formula C25H25N2NaO7S2 and a molecular weight of 552.61 g/mol. Its IUPAC name is sodium 4-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-3-sulfobenzenesulfonate.

Molecular Properties

Compound Namesodium 4-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-3-sulfobenzenesulfonate
PubChem CID23719921
Molecular FormulaC25H25N2NaO7S2
Molecular Weight552.61 g/mol
Exact Mass552.10
IUPAC Namesodium 4-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-3-sulfobenzenesulfonate
SMILESCC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)O)c-2cc1C.[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);/q;+1/p-1/b27-21+;
InChIKeyNWWFZBYHUXCUDI-XTNAOULASA-M
XLogP1.33
TPSA149.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.61
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze sodium 4-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-3-sulfobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 4-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-3-sulfobenzenesulfonate?
The IUPAC name of sodium 4-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-3-sulfobenzenesulfonate (CID 23719921) is sodium 4-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-3-sulfobenzenesulfonate.
What is the SMILES notation for sodium 4-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-3-sulfobenzenesulfonate?
The canonical SMILES for sodium 4-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-3-sulfobenzenesulfonate is CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)O)c-2cc1C.[Na+].
What is the InChIKey of sodium 4-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-3-sulfobenzenesulfonate?
The InChIKey is NWWFZBYHUXCUDI-XTNAOULASA-M. 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);/q;+1/p-1/b27-21+;.
What are the key properties of sodium 4-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-3-sulfobenzenesulfonate?
sodium 4-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-3-sulfobenzenesulfonate has a molecular weight of 552.61 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-3-sulfobenzenesulfonate is sourced from PubChem (CID 23719921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).