dilithium;2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfonatoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonate

C44H42Li2N4O12S3 — CID 21015735

About dilithium;2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfonatoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonate

dilithium;2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfonatoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonate (PubChem CID 21015735) has the molecular formula C44H42Li2N4O12S3 and a molecular weight of 928.92 g/mol. Its IUPAC name is dilithium;2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfonatoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonate.

Molecular Properties

• Compound Name: dilithium;2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfonatoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonate
• PubChem CID: 21015735
• Molecular Formula: C44H42Li2N4O12S3
• Molecular Weight: 928.92 g/mol
• Exact Mass: 928.23
• IUPAC Name: dilithium;2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfonatoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonate
• SMILES: COc1cc(NS(C)(=O)=O)c(-c2nc3c4c(c(Nc5ccc(S(=O)(=O)[O-])cc5)cc(Oc5ccc(C(C)(C)CC(C)(C)C)cc5S(=O)(=O)[O-])c4n2)C(=O)c2ccccc2-3)cc1OC.[Li+].[Li+]
• InChI: InChI=1S/C44H44N4O12S3.2Li/c1-43(2,3)23-44(4,5)24-13-18-32(36(19-24)63(55,56)57)60-35-22-31(45-25-14-16-26(17-15-25)62(52,53)54)37-38-39(27-11-9-10-12-28(27)41(37)49)46-42(47-40(35)38)29-20-33(58-6)34(59-7)21-30(29)48-61(8,50)51;;/h9-22,45,48H,23H2,1-8H3,(H,52,53,54)(H,55,56,57);;/q;2*+1/p-2
• InChIKey: CQGNCLLOEOLYMN-UHFFFAOYSA-L
• XLogP: 1.96
• TPSA: 243.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.92
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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;2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfonatoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonate?

The IUPAC name of dilithium;2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfonatoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonate (CID 21015735) is dilithium;2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfonatoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonate.

What is the SMILES notation for dilithium;2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfonatoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonate?

The canonical SMILES for dilithium;2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfonatoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonate is COc1cc(NS(C)(=O)=O)c(-c2nc3c4c(c(Nc5ccc(S(=O)(=O)[O-])cc5)cc(Oc5ccc(C(C)(C)CC(C)(C)C)cc5S(=O)(=O)[O-])c4n2)C(=O)c2ccccc2-3)cc1OC.[Li+].[Li+].

What is the InChIKey of dilithium;2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfonatoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonate?

The InChIKey is CQGNCLLOEOLYMN-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H44N4O12S3.2Li/c1-43(2,3)23-44(4,5)24-13-18-32(36(19-24)63(55,56)57)60-35-22-31(45-25-14-16-26(17-15-25)62(52,53)54)37-38-39(27-11-9-10-12-28(27)41(37)49)46-42(47-40(35)38)29-20-33(58-6)34(59-7)21-30(29)48-61(8,50)51;;/h9-22,45,48H,23H2,1-8H3,(H,52,53,54)(H,55,56,57);;/q;2*+1/p-2.

What are the key properties of dilithium;2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfonatoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonate?

dilithium;2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfonatoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonate has a molecular weight of 928.92 g/mol, XLogP of 1.96, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for dilithium;2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfonatoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonate is sourced from PubChem (CID 21015735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).