4-[[10-[3-[4-[2-[3-(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)phenyl]sulfonylethyl]piperazin-1-yl]sulfonylpropyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid

C52H51N6O17S5+ — CID 164936724

About 4-[[10-[3-[4-[2-[3-(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)phenyl]sulfonylethyl]piperazin-1-yl]sulfonylpropyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid

4-[[10-[3-[4-[2-[3-(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)phenyl]sulfonylethyl]piperazin-1-yl]sulfonylpropyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid (PubChem CID 164936724) has the molecular formula C52H51N6O17S5+ and a molecular weight of 1192.34 g/mol. Its IUPAC name is 4-[[10-[3-[4-[2-[3-(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)phenyl]sulfonylethyl]piperazin-1-yl]sulfonylpropyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[10-[3-[4-[2-[3-(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)phenyl]sulfonylethyl]piperazin-1-yl]sulfonylpropyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid
• PubChem CID: 164936724
• Molecular Formula: C52H51N6O17S5+
• Molecular Weight: 1192.34 g/mol
• Exact Mass: 1191.19
• IUPAC Name: 4-[[10-[3-[4-[2-[3-(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)phenyl]sulfonylethyl]piperazin-1-yl]sulfonylpropyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid
• SMILES: Cc1ccc(S(=O)(=O)N(CCCC(=O)O)C(=O)c2c3ccccc3[n+](CCCS(=O)(=O)N3CCN(CCS(=O)(=O)c4cccc(N5C(=O)c6cc(S(=O)(=O)O)cc7c(N)c(S(=O)(=O)O)cc(c67)C5=O)c4)CC3)c3ccccc23)cc1
• InChI: InChI=1S/C52H50N6O17S5/c1-33-16-18-35(19-17-33)78(68,69)57(21-7-15-46(59)60)52(63)48-38-11-2-4-13-43(38)56(44-14-5-3-12-39(44)48)20-8-27-77(66,67)55-24-22-54(23-25-55)26-28-76(64,65)36-10-6-9-34(29-36)58-50(61)41-31-37(79(70,71)72)30-40-47(41)42(51(58)62)32-45(49(40)53)80(73,74)75/h2-6,9-14,16-19,29-32H,7-8,15,20-28H2,1H3,(H4-,53,59,60,61,62,70,71,72,73,74,75)/p+1
• InChIKey: FDLACAAWCZZPOE-UHFFFAOYSA-O
• XLogP: 4.13
• TPSA: 342.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1192.34
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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 4-[[10-[3-[4-[2-[3-(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)phenyl]sulfonylethyl]piperazin-1-yl]sulfonylpropyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid?

The IUPAC name of 4-[[10-[3-[4-[2-[3-(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)phenyl]sulfonylethyl]piperazin-1-yl]sulfonylpropyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid (CID 164936724) is 4-[[10-[3-[4-[2-[3-(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)phenyl]sulfonylethyl]piperazin-1-yl]sulfonylpropyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid.

What is the SMILES notation for 4-[[10-[3-[4-[2-[3-(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)phenyl]sulfonylethyl]piperazin-1-yl]sulfonylpropyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid?

The canonical SMILES for 4-[[10-[3-[4-[2-[3-(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)phenyl]sulfonylethyl]piperazin-1-yl]sulfonylpropyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid is Cc1ccc(S(=O)(=O)N(CCCC(=O)O)C(=O)c2c3ccccc3[n+](CCCS(=O)(=O)N3CCN(CCS(=O)(=O)c4cccc(N5C(=O)c6cc(S(=O)(=O)O)cc7c(N)c(S(=O)(=O)O)cc(c67)C5=O)c4)CC3)c3ccccc23)cc1.

What is the InChIKey of 4-[[10-[3-[4-[2-[3-(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)phenyl]sulfonylethyl]piperazin-1-yl]sulfonylpropyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid?

The InChIKey is FDLACAAWCZZPOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H50N6O17S5/c1-33-16-18-35(19-17-33)78(68,69)57(21-7-15-46(59)60)52(63)48-38-11-2-4-13-43(38)56(44-14-5-3-12-39(44)48)20-8-27-77(66,67)55-24-22-54(23-25-55)26-28-76(64,65)36-10-6-9-34(29-36)58-50(61)41-31-37(79(70,71)72)30-40-47(41)42(51(58)62)32-45(49(40)53)80(73,74)75/h2-6,9-14,16-19,29-32H,7-8,15,20-28H2,1H3,(H4-,53,59,60,61,62,70,71,72,73,74,75)/p+1.

What are the key properties of 4-[[10-[3-[4-[2-[3-(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)phenyl]sulfonylethyl]piperazin-1-yl]sulfonylpropyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid?

4-[[10-[3-[4-[2-[3-(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)phenyl]sulfonylethyl]piperazin-1-yl]sulfonylpropyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid has a molecular weight of 1192.34 g/mol, XLogP of 4.13, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[10-[3-[4-[2-[3-(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)phenyl]sulfonylethyl]piperazin-1-yl]sulfonylpropyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 164936724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).