trimethyl-[4-[4,9,10-tris[4-(trimethylazaniumyl)butoxycarbonyl]perylene-3-carbonyl]oxybutyl]azanium

C52H76N4O8+4 — CID 71547364

IUPACtrimethyl-[4-[4,9,10-tris[4-(trimethylazaniumyl)butoxycarbonyl]perylene-3-carbonyl]oxybutyl]azanium
SMILESC[N+](C)(C)CCCCOC(=O)c1ccc2c3ccc(C(=O)OCCCC[N+](C)(C)C)c4c(C(=O)OCCCC[N+](C)(C)C)ccc(c5ccc(C(=O)OCCCC[N+](C)(C)C)c1c25)c43
InChIInChI=1S/C52H76N4O8/c1-53(2,3)29-13-17-33-61-49(57)41-25-21-37-39-23-27-43(51(59)63-35-19-15-31-55(7,8)9)48-44(52(60)64-36-20-16-32-56(10,11)12)28-24-40(46(39)48)38-22-26-42(47(41)45(37)38)50(58)62-34-18-14-30-54(4,5)6/h21-28H,13-20,29-36H2,1-12H3/q+4
InChIKeyLRMIQIIAPYHYFR-UHFFFAOYSA-N
MW885.20 g/mol
LogP8.31
Rot. Bonds24

About trimethyl-[4-[4,9,10-tris[4-(trimethylazaniumyl)butoxycarbonyl]perylene-3-carbonyl]oxybutyl]azanium

trimethyl-[4-[4,9,10-tris[4-(trimethylazaniumyl)butoxycarbonyl]perylene-3-carbonyl]oxybutyl]azanium (PubChem CID 71547364) has the molecular formula C52H76N4O8+4 and a molecular weight of 885.20 g/mol. Its IUPAC name is trimethyl-[4-[4,9,10-tris[4-(trimethylazaniumyl)butoxycarbonyl]perylene-3-carbonyl]oxybutyl]azanium.

Molecular Properties

Compound Nametrimethyl-[4-[4,9,10-tris[4-(trimethylazaniumyl)butoxycarbonyl]perylene-3-carbonyl]oxybutyl]azanium
PubChem CID71547364
Molecular FormulaC52H76N4O8+4
Molecular Weight885.20 g/mol
Exact Mass884.56
IUPAC Nametrimethyl-[4-[4,9,10-tris[4-(trimethylazaniumyl)butoxycarbonyl]perylene-3-carbonyl]oxybutyl]azanium
SMILESC[N+](C)(C)CCCCOC(=O)c1ccc2c3ccc(C(=O)OCCCC[N+](C)(C)C)c4c(C(=O)OCCCC[N+](C)(C)C)ccc(c5ccc(C(=O)OCCCC[N+](C)(C)C)c1c25)c43
InChIInChI=1S/C52H76N4O8/c1-53(2,3)29-13-17-33-61-49(57)41-25-21-37-39-23-27-43(51(59)63-35-19-15-31-55(7,8)9)48-44(52(60)64-36-20-16-32-56(10,11)12)28-24-40(46(39)48)38-22-26-42(47(41)45(37)38)50(58)62-34-18-14-30-54(4,5)6/h21-28H,13-20,29-36H2,1-12H3/q+4
InChIKeyLRMIQIIAPYHYFR-UHFFFAOYSA-N
XLogP8.31
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.20
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[4,9,10-tris[4-(trimethylazaniumyl)butoxycarbonyl]perylene-3-carbonyl]oxybutyl]azanium?
The IUPAC name of trimethyl-[4-[4,9,10-tris[4-(trimethylazaniumyl)butoxycarbonyl]perylene-3-carbonyl]oxybutyl]azanium (CID 71547364) is trimethyl-[4-[4,9,10-tris[4-(trimethylazaniumyl)butoxycarbonyl]perylene-3-carbonyl]oxybutyl]azanium.
What is the SMILES notation for trimethyl-[4-[4,9,10-tris[4-(trimethylazaniumyl)butoxycarbonyl]perylene-3-carbonyl]oxybutyl]azanium?
The canonical SMILES for trimethyl-[4-[4,9,10-tris[4-(trimethylazaniumyl)butoxycarbonyl]perylene-3-carbonyl]oxybutyl]azanium is C[N+](C)(C)CCCCOC(=O)c1ccc2c3ccc(C(=O)OCCCC[N+](C)(C)C)c4c(C(=O)OCCCC[N+](C)(C)C)ccc(c5ccc(C(=O)OCCCC[N+](C)(C)C)c1c25)c43.
What is the InChIKey of trimethyl-[4-[4,9,10-tris[4-(trimethylazaniumyl)butoxycarbonyl]perylene-3-carbonyl]oxybutyl]azanium?
The InChIKey is LRMIQIIAPYHYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H76N4O8/c1-53(2,3)29-13-17-33-61-49(57)41-25-21-37-39-23-27-43(51(59)63-35-19-15-31-55(7,8)9)48-44(52(60)64-36-20-16-32-56(10,11)12)28-24-40(46(39)48)38-22-26-42(47(41)45(37)38)50(58)62-34-18-14-30-54(4,5)6/h21-28H,13-20,29-36H2,1-12H3/q+4.
What are the key properties of trimethyl-[4-[4,9,10-tris[4-(trimethylazaniumyl)butoxycarbonyl]perylene-3-carbonyl]oxybutyl]azanium?
trimethyl-[4-[4,9,10-tris[4-(trimethylazaniumyl)butoxycarbonyl]perylene-3-carbonyl]oxybutyl]azanium has a molecular weight of 885.20 g/mol, XLogP of 8.31, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-[4,9,10-tris[4-(trimethylazaniumyl)butoxycarbonyl]perylene-3-carbonyl]oxybutyl]azanium is sourced from PubChem (CID 71547364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).