3-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-propoxy-7-(2-sulfooxyethoxy)acridin-10-ium-10-yl]propane-1-sulfonate

C31H33NO13S2 — CID 164703688

About 3-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-propoxy-7-(2-sulfooxyethoxy)acridin-10-ium-10-yl]propane-1-sulfonate

3-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-propoxy-7-(2-sulfooxyethoxy)acridin-10-ium-10-yl]propane-1-sulfonate (PubChem CID 164703688) has the molecular formula C31H33NO13S2 and a molecular weight of 691.73 g/mol. Its IUPAC name is 3-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-propoxy-7-(2-sulfooxyethoxy)acridin-10-ium-10-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-propoxy-7-(2-sulfooxyethoxy)acridin-10-ium-10-yl]propane-1-sulfonate
• PubChem CID: 164703688
• Molecular Formula: C31H33NO13S2
• Molecular Weight: 691.73 g/mol
• Exact Mass: 691.14
• IUPAC Name: 3-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-propoxy-7-(2-sulfooxyethoxy)acridin-10-ium-10-yl]propane-1-sulfonate
• SMILES: CCCOc1ccc2c(c1)c(C(=O)Oc1c(C)cc(C(=O)O)cc1C)c1cc(OCCOS(=O)(=O)O)ccc1[n+]2CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C31H33NO13S2/c1-4-11-42-22-6-8-26-24(17-22)28(31(35)45-29-19(2)15-21(30(33)34)16-20(29)3)25-18-23(43-12-13-44-47(39,40)41)7-9-27(25)32(26)10-5-14-46(36,37)38/h6-9,15-18H,4-5,10-14H2,1-3H3,(H2-,33,34,36,37,38,39,40,41)
• InChIKey: WJHQNEAGGNGOHI-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 206.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.73
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-propoxy-7-(2-sulfooxyethoxy)acridin-10-ium-10-yl]propane-1-sulfonate?

The IUPAC name of 3-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-propoxy-7-(2-sulfooxyethoxy)acridin-10-ium-10-yl]propane-1-sulfonate (CID 164703688) is 3-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-propoxy-7-(2-sulfooxyethoxy)acridin-10-ium-10-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-propoxy-7-(2-sulfooxyethoxy)acridin-10-ium-10-yl]propane-1-sulfonate?

The canonical SMILES for 3-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-propoxy-7-(2-sulfooxyethoxy)acridin-10-ium-10-yl]propane-1-sulfonate is CCCOc1ccc2c(c1)c(C(=O)Oc1c(C)cc(C(=O)O)cc1C)c1cc(OCCOS(=O)(=O)O)ccc1[n+]2CCCS(=O)(=O)[O-].

What is the InChIKey of 3-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-propoxy-7-(2-sulfooxyethoxy)acridin-10-ium-10-yl]propane-1-sulfonate?

The InChIKey is WJHQNEAGGNGOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO13S2/c1-4-11-42-22-6-8-26-24(17-22)28(31(35)45-29-19(2)15-21(30(33)34)16-20(29)3)25-18-23(43-12-13-44-47(39,40)41)7-9-27(25)32(26)10-5-14-46(36,37)38/h6-9,15-18H,4-5,10-14H2,1-3H3,(H2-,33,34,36,37,38,39,40,41).

What are the key properties of 3-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-propoxy-7-(2-sulfooxyethoxy)acridin-10-ium-10-yl]propane-1-sulfonate?

3-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-propoxy-7-(2-sulfooxyethoxy)acridin-10-ium-10-yl]propane-1-sulfonate has a molecular weight of 691.73 g/mol, XLogP of 3.74, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-propoxy-7-(2-sulfooxyethoxy)acridin-10-ium-10-yl]propane-1-sulfonate is sourced from PubChem (CID 164703688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).