(2Z)-2-[(E)-3-[10-(5-carboxypentyl)acridin-10-ium-9-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate

C34H36N2O5S — CID 12003534

About (2Z)-2-[(E)-3-[10-(5-carboxypentyl)acridin-10-ium-9-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate

(2Z)-2-[(E)-3-[10-(5-carboxypentyl)acridin-10-ium-9-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate (PubChem CID 12003534) has the molecular formula C34H36N2O5S and a molecular weight of 584.74 g/mol. Its IUPAC name is (2Z)-2-[(E)-3-[10-(5-carboxypentyl)acridin-10-ium-9-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate.

Molecular Properties

• Compound Name: (2Z)-2-[(E)-3-[10-(5-carboxypentyl)acridin-10-ium-9-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
• PubChem CID: 12003534
• Molecular Formula: C34H36N2O5S
• Molecular Weight: 584.74 g/mol
• Exact Mass: 584.23
• IUPAC Name: (2Z)-2-[(E)-3-[10-(5-carboxypentyl)acridin-10-ium-9-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
• SMILES: CCN1/C(=C\C=C\c2c3ccccc3[n+](CCCCCC(=O)O)c3ccccc23)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C34H36N2O5S/c1-4-35-31-21-20-24(42(39,40)41)23-28(31)34(2,3)32(35)18-12-15-25-26-13-7-9-16-29(26)36(22-11-5-6-19-33(37)38)30-17-10-8-14-27(25)30/h7-10,12-18,20-21,23H,4-6,11,19,22H2,1-3H3,(H-,37,38,39,40,41)
• InChIKey: VBVWMYJBJQNVOF-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 101.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (2Z)-2-[(E)-3-[10-(5-carboxypentyl)acridin-10-ium-9-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

The IUPAC name of (2Z)-2-[(E)-3-[10-(5-carboxypentyl)acridin-10-ium-9-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate (CID 12003534) is (2Z)-2-[(E)-3-[10-(5-carboxypentyl)acridin-10-ium-9-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate.

What is the SMILES notation for (2Z)-2-[(E)-3-[10-(5-carboxypentyl)acridin-10-ium-9-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

The canonical SMILES for (2Z)-2-[(E)-3-[10-(5-carboxypentyl)acridin-10-ium-9-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate is CCN1/C(=C\C=C\c2c3ccccc3[n+](CCCCCC(=O)O)c3ccccc23)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.

What is the InChIKey of (2Z)-2-[(E)-3-[10-(5-carboxypentyl)acridin-10-ium-9-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

The InChIKey is VBVWMYJBJQNVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O5S/c1-4-35-31-21-20-24(42(39,40)41)23-28(31)34(2,3)32(35)18-12-15-25-26-13-7-9-16-29(26)36(22-11-5-6-19-33(37)38)30-17-10-8-14-27(25)30/h7-10,12-18,20-21,23H,4-6,11,19,22H2,1-3H3,(H-,37,38,39,40,41).

What are the key properties of (2Z)-2-[(E)-3-[10-(5-carboxypentyl)acridin-10-ium-9-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

(2Z)-2-[(E)-3-[10-(5-carboxypentyl)acridin-10-ium-9-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate has a molecular weight of 584.74 g/mol, XLogP of 6.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(E)-3-[10-(5-carboxypentyl)acridin-10-ium-9-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 12003534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).