4-[[10-[4-[(4-aminocyclohexyl)amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid

C35H43N4O5S+ — CID 167597512

About 4-[[10-[4-[(4-aminocyclohexyl)amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid

4-[[10-[4-[(4-aminocyclohexyl)amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid (PubChem CID 167597512) has the molecular formula C35H43N4O5S+ and a molecular weight of 631.82 g/mol. Its IUPAC name is 4-[[10-[4-[(4-aminocyclohexyl)amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[10-[4-[(4-aminocyclohexyl)amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid
• PubChem CID: 167597512
• Molecular Formula: C35H43N4O5S+
• Molecular Weight: 631.82 g/mol
• Exact Mass: 631.29
• IUPAC Name: 4-[[10-[4-[(4-aminocyclohexyl)amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid
• SMILES: Cc1ccc(S(=O)(=O)N(CCCC(=O)O)C(=O)c2c3ccccc3[n+](CCCCNC3CCC(N)CC3)c3ccccc23)cc1
• InChI: InChI=1S/C35H42N4O5S/c1-25-14-20-28(21-15-25)45(43,44)39(24-8-13-33(40)41)35(42)34-29-9-2-4-11-31(29)38(32-12-5-3-10-30(32)34)23-7-6-22-37-27-18-16-26(36)17-19-27/h2-5,9-12,14-15,20-21,26-27,37H,6-8,13,16-19,22-24,36H2,1H3/p+1
• InChIKey: JGXGGUUHIDQGRO-UHFFFAOYSA-O
• XLogP: 4.92
• TPSA: 133.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.82
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[(4-aminocyclohexyl)amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid?

The IUPAC name of 4-[[10-[4-[(4-aminocyclohexyl)amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid (CID 167597512) is 4-[[10-[4-[(4-aminocyclohexyl)amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid.

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

The canonical SMILES for 4-[[10-[4-[(4-aminocyclohexyl)amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid is Cc1ccc(S(=O)(=O)N(CCCC(=O)O)C(=O)c2c3ccccc3[n+](CCCCNC3CCC(N)CC3)c3ccccc23)cc1.

What is the InChIKey of 4-[[10-[4-[(4-aminocyclohexyl)amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid?

The InChIKey is JGXGGUUHIDQGRO-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H42N4O5S/c1-25-14-20-28(21-15-25)45(43,44)39(24-8-13-33(40)41)35(42)34-29-9-2-4-11-31(29)38(32-12-5-3-10-30(32)34)23-7-6-22-37-27-18-16-26(36)17-19-27/h2-5,9-12,14-15,20-21,26-27,37H,6-8,13,16-19,22-24,36H2,1H3/p+1.

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

4-[[10-[4-[(4-aminocyclohexyl)amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid has a molecular weight of 631.82 g/mol, XLogP of 4.92, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[10-[4-[(4-aminocyclohexyl)amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 167597512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).