4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-dimethyl-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium

C45H66F4N5O10+ — CID 155128379

IUPAC4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-dimethyl-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCC[N+](C)(C)CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C45H66F4N5O10/c1-4-5-12-38-52-42-43(34-10-6-7-11-37(34)51-45(42)50)53(38)14-8-9-15-54(2,3)16-18-57-20-22-59-24-26-61-28-30-63-32-31-62-29-27-60-25-23-58-21-19-56-17-13-39(55)64-44-40(48)35(46)33-36(47)41(44)49/h6-7,10-11,33H,4-5,8-9,12-32H2,1-3H3,(H2,50,51)/q+1
InChIKeyQIVRUAZLZBAWLF-UHFFFAOYSA-N
MW913.04 g/mol
LogP6.05
Rot. Bonds36

About 4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-dimethyl-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium

4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-dimethyl-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium (PubChem CID 155128379) has the molecular formula C45H66F4N5O10+ and a molecular weight of 913.04 g/mol. Its IUPAC name is 4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-dimethyl-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium.

Molecular Properties

Compound Name4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-dimethyl-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium
PubChem CID155128379
Molecular FormulaC45H66F4N5O10+
Molecular Weight913.04 g/mol
Exact Mass912.47
IUPAC Name4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-dimethyl-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCC[N+](C)(C)CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C45H66F4N5O10/c1-4-5-12-38-52-42-43(34-10-6-7-11-37(34)51-45(42)50)53(38)14-8-9-15-54(2,3)16-18-57-20-22-59-24-26-61-28-30-63-32-31-62-29-27-60-25-23-58-21-19-56-17-13-39(55)64-44-40(48)35(46)33-36(47)41(44)49/h6-7,10-11,33H,4-5,8-9,12-32H2,1-3H3,(H2,50,51)/q+1
InChIKeyQIVRUAZLZBAWLF-UHFFFAOYSA-N
XLogP6.05
TPSA156.87 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds36
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.04
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-dimethyl-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-dimethyl-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium?
The IUPAC name of 4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-dimethyl-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium (CID 155128379) is 4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-dimethyl-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium.
What is the SMILES notation for 4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-dimethyl-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium?
The canonical SMILES for 4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-dimethyl-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium is CCCCc1nc2c(N)nc3ccccc3c2n1CCCC[N+](C)(C)CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-dimethyl-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium?
The InChIKey is QIVRUAZLZBAWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H66F4N5O10/c1-4-5-12-38-52-42-43(34-10-6-7-11-37(34)51-45(42)50)53(38)14-8-9-15-54(2,3)16-18-57-20-22-59-24-26-61-28-30-63-32-31-62-29-27-60-25-23-58-21-19-56-17-13-39(55)64-44-40(48)35(46)33-36(47)41(44)49/h6-7,10-11,33H,4-5,8-9,12-32H2,1-3H3,(H2,50,51)/q+1.
What are the key properties of 4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-dimethyl-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium?
4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-dimethyl-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium has a molecular weight of 913.04 g/mol, XLogP of 6.05, 36 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-dimethyl-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium is sourced from PubChem (CID 155128379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).