3-[9-[4-[2-[2-[2-[2-[2-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate

C98H106N18O21S2 — CID 157163141

About 3-[9-[4-[2-[2-[2-[2-[2-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate

3-[9-[4-[2-[2-[2-[2-[2-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate (PubChem CID 157163141) has the molecular formula C98H106N18O21S2 and a molecular weight of 1936.16 g/mol. Its IUPAC name is 3-[9-[4-[2-[2-[2-[2-[2-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[9-[4-[2-[2-[2-[2-[2-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
• PubChem CID: 157163141
• Molecular Formula: C98H106N18O21S2
• Molecular Weight: 1936.16 g/mol
• Exact Mass: 1934.72
• IUPAC Name: 3-[9-[4-[2-[2-[2-[2-[2-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
• SMILES: Cc1cc(C(=O)NCCCCCCNC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)[O-])c2ccccc12.Cc1cc(C(=O)NCCOCCOCCOCCOCCOCCNC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)[O-])c2ccccc12
• InChI: InChI=1S/C52H59N9O13S.C46H47N9O8S/c1-34-30-37(31-35(2)46(34)74-51(65)44-40-8-3-5-10-42(40)61(18-7-29-75(66,67)68)43-11-6-4-9-41(43)44)49(63)55-17-20-70-22-24-72-26-28-73-27-25-71-23-21-69-19-16-54-48(62)36-12-14-38(15-13-36)56-32-39-33-57-47-45(58-39)50(64)60-52(53)59-47;1-28-24-31(25-29(2)40(28)63-45(59)38-34-12-5-7-14-36(34)55(22-11-23-64(60,61)62)37-15-8-6-13-35(37)38)43(57)49-21-10-4-3-9-20-48-42(56)30-16-18-32(19-17-30)50-26-33-27-51-41-39(52-33)44(58)54-46(47)53-41/h3-6,8-15,30-31,33H,7,16-29,32H2,1-2H3,(H6-,53,54,55,56,57,59,60,62,63,64,66,67,68);5-8,12-19,24-25,27H,3-4,9-11,20-23,26H2,1-2H3,(H6-,47,48,49,50,51,53,54,56,57,58,60,61,62)
• InChIKey: AMPHSGRIKGTQOO-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 556.47 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 47
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1936.16
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

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-[2-[2-[2-[2-[2-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?

The IUPAC name of 3-[9-[4-[2-[2-[2-[2-[2-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate (CID 157163141) is 3-[9-[4-[2-[2-[2-[2-[2-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[9-[4-[2-[2-[2-[2-[2-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?

The canonical SMILES for 3-[9-[4-[2-[2-[2-[2-[2-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate is Cc1cc(C(=O)NCCCCCCNC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)[O-])c2ccccc12.Cc1cc(C(=O)NCCOCCOCCOCCOCCOCCNC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)[O-])c2ccccc12.

What is the InChIKey of 3-[9-[4-[2-[2-[2-[2-[2-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?

The InChIKey is AMPHSGRIKGTQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H59N9O13S.C46H47N9O8S/c1-34-30-37(31-35(2)46(34)74-51(65)44-40-8-3-5-10-42(40)61(18-7-29-75(66,67)68)43-11-6-4-9-41(43)44)49(63)55-17-20-70-22-24-72-26-28-73-27-25-71-23-21-69-19-16-54-48(62)36-12-14-38(15-13-36)56-32-39-33-57-47-45(58-39)50(64)60-52(53)59-47;1-28-24-31(25-29(2)40(28)63-45(59)38-34-12-5-7-14-36(34)55(22-11-23-64(60,61)62)37-15-8-6-13-35(37)38)43(57)49-21-10-4-3-9-20-48-42(56)30-16-18-32(19-17-30)50-26-33-27-51-41-39(52-33)44(58)54-46(47)53-41/h3-6,8-15,30-31,33H,7,16-29,32H2,1-2H3,(H6-,53,54,55,56,57,59,60,62,63,64,66,67,68);5-8,12-19,24-25,27H,3-4,9-11,20-23,26H2,1-2H3,(H6-,47,48,49,50,51,53,54,56,57,58,60,61,62).

What are the key properties of 3-[9-[4-[2-[2-[2-[2-[2-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?

3-[9-[4-[2-[2-[2-[2-[2-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate has a molecular weight of 1936.16 g/mol, XLogP of 8.51, 47 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-[2-[2-[2-[2-[2-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate is sourced from PubChem (CID 157163141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).