dilithium;4-chloro-6-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate

C23H13ClLi2N2O8S2 — CID 22897963

About dilithium;4-chloro-6-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate

dilithium;4-chloro-6-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate (PubChem CID 22897963) has the molecular formula C23H13ClLi2N2O8S2 and a molecular weight of 558.83 g/mol. Its IUPAC name is dilithium;4-chloro-6-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate.

Molecular Properties

• Compound Name: dilithium;4-chloro-6-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate
• PubChem CID: 22897963
• Molecular Formula: C23H13ClLi2N2O8S2
• Molecular Weight: 558.83 g/mol
• Exact Mass: 558.01
• IUPAC Name: dilithium;4-chloro-6-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate
• SMILES: Cn1c(=O)cc2c3c(c(Nc4cc(Cl)c(S(=O)(=O)[O-])cc4S(=O)(=O)[O-])ccc31)C(=O)c1ccccc1-2.[Li+].[Li+]
• InChI: InChI=1S/C23H15ClN2O8S2.2Li/c1-26-17-7-6-15(25-16-9-14(24)18(35(29,30)31)10-19(16)36(32,33)34)22-21(17)13(8-20(26)27)11-4-2-3-5-12(11)23(22)28;;/h2-10,25H,1H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2
• InChIKey: WJDUCEAUNJWJGF-UHFFFAOYSA-L
• XLogP: -3.04
• TPSA: 165.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.83
LogP ≤ 5	-3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dilithium;4-chloro-6-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate?

The IUPAC name of dilithium;4-chloro-6-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate (CID 22897963) is dilithium;4-chloro-6-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate.

What is the SMILES notation for dilithium;4-chloro-6-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate?

The canonical SMILES for dilithium;4-chloro-6-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate is Cn1c(=O)cc2c3c(c(Nc4cc(Cl)c(S(=O)(=O)[O-])cc4S(=O)(=O)[O-])ccc31)C(=O)c1ccccc1-2.[Li+].[Li+].

What is the InChIKey of dilithium;4-chloro-6-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate?

The InChIKey is WJDUCEAUNJWJGF-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H15ClN2O8S2.2Li/c1-26-17-7-6-15(25-16-9-14(24)18(35(29,30)31)10-19(16)36(32,33)34)22-21(17)13(8-20(26)27)11-4-2-3-5-12(11)23(22)28;;/h2-10,25H,1H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2.

What are the key properties of dilithium;4-chloro-6-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate?

dilithium;4-chloro-6-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate has a molecular weight of 558.83 g/mol, XLogP of -3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dilithium;4-chloro-6-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate is sourced from PubChem (CID 22897963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).