4-[[10-[4-[methyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid

C37H49N4O7S+ — CID 167703419

About 4-[[10-[4-[methyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid

4-[[10-[4-[methyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid (PubChem CID 167703419) has the molecular formula C37H49N4O7S+ and a molecular weight of 693.89 g/mol. Its IUPAC name is 4-[[10-[4-[methyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[10-[4-[methyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid
• PubChem CID: 167703419
• Molecular Formula: C37H49N4O7S+
• Molecular Weight: 693.89 g/mol
• Exact Mass: 693.33
• IUPAC Name: 4-[[10-[4-[methyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid
• SMILES: CNCCOCCOCCN(C)CCCC[n+]1c2ccccc2c(C(=O)N(CCCC(=O)O)S(=O)(=O)c2ccc(C)cc2)c2ccccc21
• InChI: InChI=1S/C37H48N4O7S/c1-29-16-18-30(19-17-29)49(45,46)41(23-10-15-35(42)43)37(44)36-31-11-4-6-13-33(31)40(34-14-7-5-12-32(34)36)22-9-8-21-39(3)24-26-48-28-27-47-25-20-38-2/h4-7,11-14,16-19,38H,8-10,15,20-28H2,1-3H3/p+1
• InChIKey: YSUJTLHQCQGIAA-UHFFFAOYSA-O
• XLogP: 4.25
• TPSA: 129.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.89
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[[10-[4-[methyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid?

The IUPAC name of 4-[[10-[4-[methyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid (CID 167703419) is 4-[[10-[4-[methyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid.

What is the SMILES notation for 4-[[10-[4-[methyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid?

The canonical SMILES for 4-[[10-[4-[methyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid is CNCCOCCOCCN(C)CCCC[n+]1c2ccccc2c(C(=O)N(CCCC(=O)O)S(=O)(=O)c2ccc(C)cc2)c2ccccc21.

What is the InChIKey of 4-[[10-[4-[methyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid?

The InChIKey is YSUJTLHQCQGIAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H48N4O7S/c1-29-16-18-30(19-17-29)49(45,46)41(23-10-15-35(42)43)37(44)36-31-11-4-6-13-33(31)40(34-14-7-5-12-32(34)36)22-9-8-21-39(3)24-26-48-28-27-47-25-20-38-2/h4-7,11-14,16-19,38H,8-10,15,20-28H2,1-3H3/p+1.

What are the key properties of 4-[[10-[4-[methyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid?

4-[[10-[4-[methyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid has a molecular weight of 693.89 g/mol, XLogP of 4.25, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[10-[4-[methyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 167703419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).