3-[9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium

C35H44N2O11S2+2 — CID 126603021

About 3-[9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium

3-[9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium (PubChem CID 126603021) has the molecular formula C35H44N2O11S2+2 and a molecular weight of 732.87 g/mol. Its IUPAC name is 3-[9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

• Compound Name: 3-[9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium
• PubChem CID: 126603021
• Molecular Formula: C35H44N2O11S2+2
• Molecular Weight: 732.87 g/mol
• Exact Mass: 732.24
• IUPAC Name: 3-[9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium
• SMILES: COC(=O)c1cc(C)c(OC(=O)c2c3ccccc3[n+](CCCS(=O)(=O)O)c3ccc(OCCC[N+](C)(C)CCCS(=O)(=O)O)cc23)c(C)c1
• InChI: InChI=1S/C35H42N2O11S2/c1-24-21-26(34(38)46-5)22-25(2)33(24)48-35(39)32-28-11-6-7-12-30(28)36(15-8-19-49(40,41)42)31-14-13-27(23-29(31)32)47-18-9-16-37(3,4)17-10-20-50(43,44)45/h6-7,11-14,21-23H,8-10,15-20H2,1-5H3/p+2
• InChIKey: AOYBFNHVNYFTRT-UHFFFAOYSA-P
• XLogP: 4.30
• TPSA: 174.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.87
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium?

The IUPAC name of 3-[9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium (CID 126603021) is 3-[9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium.

What is the SMILES notation for 3-[9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium?

The canonical SMILES for 3-[9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium is COC(=O)c1cc(C)c(OC(=O)c2c3ccccc3[n+](CCCS(=O)(=O)O)c3ccc(OCCC[N+](C)(C)CCCS(=O)(=O)O)cc23)c(C)c1.

What is the InChIKey of 3-[9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium?

The InChIKey is AOYBFNHVNYFTRT-UHFFFAOYSA-P. The full InChI is InChI=1S/C35H42N2O11S2/c1-24-21-26(34(38)46-5)22-25(2)33(24)48-35(39)32-28-11-6-7-12-30(28)36(15-8-19-49(40,41)42)31-14-13-27(23-29(31)32)47-18-9-16-37(3,4)17-10-20-50(43,44)45/h6-7,11-14,21-23H,8-10,15-20H2,1-5H3/p+2.

What are the key properties of 3-[9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium?

3-[9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 732.87 g/mol, XLogP of 4.30, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 126603021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).