butyl-[3-[[4-[10-[3-[3-[dimethyl(3-sulfopropyl)azaniumyl]propylsulfonyl]propyl]-2-propan-2-yloxyacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]propyl]-[9-(2,5-dioxopyrrolidin-1-yl)oxy-5,9-dioxononyl]-methylazanium

C58H84N5O14S2+3 — CID 161086740

About butyl-[3-[[4-[10-[3-[3-[dimethyl(3-sulfopropyl)azaniumyl]propylsulfonyl]propyl]-2-propan-2-yloxyacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]propyl]-[9-(2,5-dioxopyrrolidin-1-yl)oxy-5,9-dioxononyl]-methylazanium

butyl-[3-[[4-[10-[3-[3-[dimethyl(3-sulfopropyl)azaniumyl]propylsulfonyl]propyl]-2-propan-2-yloxyacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]propyl]-[9-(2,5-dioxopyrrolidin-1-yl)oxy-5,9-dioxononyl]-methylazanium (PubChem CID 161086740) has the molecular formula C58H84N5O14S2+3 and a molecular weight of 1139.46 g/mol. Its IUPAC name is butyl-[3-[[4-[10-[3-[3-[dimethyl(3-sulfopropyl)azaniumyl]propylsulfonyl]propyl]-2-propan-2-yloxyacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]propyl]-[9-(2,5-dioxopyrrolidin-1-yl)oxy-5,9-dioxononyl]-methylazanium.

Molecular Properties

• Compound Name: butyl-[3-[[4-[10-[3-[3-[dimethyl(3-sulfopropyl)azaniumyl]propylsulfonyl]propyl]-2-propan-2-yloxyacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]propyl]-[9-(2,5-dioxopyrrolidin-1-yl)oxy-5,9-dioxononyl]-methylazanium
• PubChem CID: 161086740
• Molecular Formula: C58H84N5O14S2+3
• Molecular Weight: 1139.46 g/mol
• Exact Mass: 1138.54
• IUPAC Name: butyl-[3-[[4-[10-[3-[3-[dimethyl(3-sulfopropyl)azaniumyl]propylsulfonyl]propyl]-2-propan-2-yloxyacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]propyl]-[9-(2,5-dioxopyrrolidin-1-yl)oxy-5,9-dioxononyl]-methylazanium
• SMILES: CCCC[N+](C)(CCCCC(=O)CCCC(=O)ON1C(=O)CCC1=O)CCCNC(=O)c1cc(C)c(OC(=O)c2c3ccccc3[n+](CCCS(=O)(=O)CCC[N+](C)(C)CCCS(=O)(=O)O)c3ccc(OC(C)C)cc23)c(C)c1
• InChI: InChI=1S/C58H82N5O14S2/c1-9-10-33-63(8,34-14-13-20-46(64)21-15-24-54(67)77-61-52(65)27-28-53(61)66)35-16-29-59-57(68)45-39-43(4)56(44(5)40-45)76-58(69)55-48-22-11-12-23-50(48)60(51-26-25-47(41-49(51)55)75-42(2)3)30-17-36-78(70,71)37-18-31-62(6,7)32-19-38-79(72,73)74/h11-12,22-23,25-26,39-42H,9-10,13-21,24,27-38H2,1-8H3/q+1/p+2
• InChIKey: UGPRXBRMTBVIGY-UHFFFAOYSA-P
• XLogP: 7.34
• TPSA: 237.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.46
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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'}

Frequently Asked Questions

What is the IUPAC name of butyl-[3-[[4-[10-[3-[3-[dimethyl(3-sulfopropyl)azaniumyl]propylsulfonyl]propyl]-2-propan-2-yloxyacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]propyl]-[9-(2,5-dioxopyrrolidin-1-yl)oxy-5,9-dioxononyl]-methylazanium?

The IUPAC name of butyl-[3-[[4-[10-[3-[3-[dimethyl(3-sulfopropyl)azaniumyl]propylsulfonyl]propyl]-2-propan-2-yloxyacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]propyl]-[9-(2,5-dioxopyrrolidin-1-yl)oxy-5,9-dioxononyl]-methylazanium (CID 161086740) is butyl-[3-[[4-[10-[3-[3-[dimethyl(3-sulfopropyl)azaniumyl]propylsulfonyl]propyl]-2-propan-2-yloxyacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]propyl]-[9-(2,5-dioxopyrrolidin-1-yl)oxy-5,9-dioxononyl]-methylazanium.

What is the SMILES notation for butyl-[3-[[4-[10-[3-[3-[dimethyl(3-sulfopropyl)azaniumyl]propylsulfonyl]propyl]-2-propan-2-yloxyacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]propyl]-[9-(2,5-dioxopyrrolidin-1-yl)oxy-5,9-dioxononyl]-methylazanium?

The canonical SMILES for butyl-[3-[[4-[10-[3-[3-[dimethyl(3-sulfopropyl)azaniumyl]propylsulfonyl]propyl]-2-propan-2-yloxyacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]propyl]-[9-(2,5-dioxopyrrolidin-1-yl)oxy-5,9-dioxononyl]-methylazanium is CCCC[N+](C)(CCCCC(=O)CCCC(=O)ON1C(=O)CCC1=O)CCCNC(=O)c1cc(C)c(OC(=O)c2c3ccccc3[n+](CCCS(=O)(=O)CCC[N+](C)(C)CCCS(=O)(=O)O)c3ccc(OC(C)C)cc23)c(C)c1.

What is the InChIKey of butyl-[3-[[4-[10-[3-[3-[dimethyl(3-sulfopropyl)azaniumyl]propylsulfonyl]propyl]-2-propan-2-yloxyacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]propyl]-[9-(2,5-dioxopyrrolidin-1-yl)oxy-5,9-dioxononyl]-methylazanium?

The InChIKey is UGPRXBRMTBVIGY-UHFFFAOYSA-P. The full InChI is InChI=1S/C58H82N5O14S2/c1-9-10-33-63(8,34-14-13-20-46(64)21-15-24-54(67)77-61-52(65)27-28-53(61)66)35-16-29-59-57(68)45-39-43(4)56(44(5)40-45)76-58(69)55-48-22-11-12-23-50(48)60(51-26-25-47(41-49(51)55)75-42(2)3)30-17-36-78(70,71)37-18-31-62(6,7)32-19-38-79(72,73)74/h11-12,22-23,25-26,39-42H,9-10,13-21,24,27-38H2,1-8H3/q+1/p+2.

What are the key properties of butyl-[3-[[4-[10-[3-[3-[dimethyl(3-sulfopropyl)azaniumyl]propylsulfonyl]propyl]-2-propan-2-yloxyacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]propyl]-[9-(2,5-dioxopyrrolidin-1-yl)oxy-5,9-dioxononyl]-methylazanium?

butyl-[3-[[4-[10-[3-[3-[dimethyl(3-sulfopropyl)azaniumyl]propylsulfonyl]propyl]-2-propan-2-yloxyacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]propyl]-[9-(2,5-dioxopyrrolidin-1-yl)oxy-5,9-dioxononyl]-methylazanium has a molecular weight of 1139.46 g/mol, XLogP of 7.34, 34 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for butyl-[3-[[4-[10-[3-[3-[dimethyl(3-sulfopropyl)azaniumyl]propylsulfonyl]propyl]-2-propan-2-yloxyacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]propyl]-[9-(2,5-dioxopyrrolidin-1-yl)oxy-5,9-dioxononyl]-methylazanium is sourced from PubChem (CID 161086740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).