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

C34H42N2O11S2+2 — CID 126603019

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

3-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium (PubChem CID 126603019) has the molecular formula C34H42N2O11S2+2 and a molecular weight of 718.85 g/mol. Its IUPAC name is 3-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

• Compound Name: 3-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium
• PubChem CID: 126603019
• Molecular Formula: C34H42N2O11S2+2
• Molecular Weight: 718.85 g/mol
• Exact Mass: 718.22
• IUPAC Name: 3-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium
• SMILES: Cc1cc(C(=O)O)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)O)c2ccc(OCCC[N+](C)(C)CCCS(=O)(=O)O)cc12
• InChI: InChI=1S/C34H40N2O11S2/c1-23-20-25(33(37)38)21-24(2)32(23)47-34(39)31-27-10-5-6-11-29(27)35(14-7-18-48(40,41)42)30-13-12-26(22-28(30)31)46-17-8-15-36(3,4)16-9-19-49(43,44)45/h5-6,10-13,20-22H,7-9,14-19H2,1-4H3,(H-2,37,38,40,41,42,43,44,45)/p+2
• InChIKey: JSODREPXNHWERJ-UHFFFAOYSA-P
• XLogP: 4.22
• TPSA: 185.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.85
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-carboxy-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium?

The IUPAC name of 3-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium (CID 126603019) is 3-[9-(4-carboxy-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-carboxy-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium?

The canonical SMILES for 3-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium is Cc1cc(C(=O)O)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)O)c2ccc(OCCC[N+](C)(C)CCCS(=O)(=O)O)cc12.

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

The InChIKey is JSODREPXNHWERJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C34H40N2O11S2/c1-23-20-25(33(37)38)21-24(2)32(23)47-34(39)31-27-10-5-6-11-29(27)35(14-7-18-48(40,41)42)30-13-12-26(22-28(30)31)46-17-8-15-36(3,4)16-9-19-49(43,44)45/h5-6,10-13,20-22H,7-9,14-19H2,1-4H3,(H-2,37,38,40,41,42,43,44,45)/p+2.

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

3-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 718.85 g/mol, XLogP of 4.22, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 126603019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).