dilithium;3-amino-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6-iminoxanthene-4,5-disulfonate

C27H12F4Li2N2O11S2 — CID 135564337

About dilithium;3-amino-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6-iminoxanthene-4,5-disulfonate

dilithium;3-amino-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6-iminoxanthene-4,5-disulfonate (PubChem CID 135564337) has the molecular formula C27H12F4Li2N2O11S2 and a molecular weight of 694.40 g/mol. Its IUPAC name is dilithium;3-amino-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6-iminoxanthene-4,5-disulfonate.

Molecular Properties

• Compound Name: dilithium;3-amino-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6-iminoxanthene-4,5-disulfonate
• PubChem CID: 135564337
• Molecular Formula: C27H12F4Li2N2O11S2
• Molecular Weight: 694.40 g/mol
• Exact Mass: 694.01
• IUPAC Name: dilithium;3-amino-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6-iminoxanthene-4,5-disulfonate
• SMILES: [H]/N=c1\ccc2c(-c3ccc(C(=O)Oc4c(F)c(F)cc(F)c4F)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+]
• InChI: InChI=1S/C27H14F4N2O11S2.2Li/c28-14-8-15(29)20(31)23(19(14)30)44-27(36)9-1-2-10(13(7-9)26(34)35)18-11-3-5-16(32)24(45(37,38)39)21(11)43-22-12(18)4-6-17(33)25(22)46(40,41)42;;/h1-8,32H,33H2,(H,34,35)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2/b32-16+
• InChIKey: KMKSKUKSDZYSCI-AIFRZVFVSA-L
• XLogP: -2.44
• TPSA: 241.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.40
LogP ≤ 5	-2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dilithium;3-amino-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6-iminoxanthene-4,5-disulfonate?

The IUPAC name of dilithium;3-amino-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6-iminoxanthene-4,5-disulfonate (CID 135564337) is dilithium;3-amino-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6-iminoxanthene-4,5-disulfonate.

What is the SMILES notation for dilithium;3-amino-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6-iminoxanthene-4,5-disulfonate?

The canonical SMILES for dilithium;3-amino-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6-iminoxanthene-4,5-disulfonate is [H]/N=c1\ccc2c(-c3ccc(C(=O)Oc4c(F)c(F)cc(F)c4F)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].

What is the InChIKey of dilithium;3-amino-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6-iminoxanthene-4,5-disulfonate?

The InChIKey is KMKSKUKSDZYSCI-AIFRZVFVSA-L. The full InChI is InChI=1S/C27H14F4N2O11S2.2Li/c28-14-8-15(29)20(31)23(19(14)30)44-27(36)9-1-2-10(13(7-9)26(34)35)18-11-3-5-16(32)24(45(37,38)39)21(11)43-22-12(18)4-6-17(33)25(22)46(40,41)42;;/h1-8,32H,33H2,(H,34,35)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2/b32-16+;;.

What are the key properties of dilithium;3-amino-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6-iminoxanthene-4,5-disulfonate?

dilithium;3-amino-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6-iminoxanthene-4,5-disulfonate has a molecular weight of 694.40 g/mol, XLogP of -2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dilithium;3-amino-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6-iminoxanthene-4,5-disulfonate is sourced from PubChem (CID 135564337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).