4-[(R)-[5-ethyl-1-[[7-[[5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide

C56H66BrN4O2+ — CID 135084726

IUPAC4-[(R)-[5-ethyl-1-[[7-[[5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide
SMILESC=CCO[C@H](c1ccnc2ccccc12)C1CC2CC[N+]1(Cc1ccc3ccc(C[N+]45CCC(CC4[C@H](OCC=C)c4ccnc6ccccc46)C(CC)C5)cc3c1)CC2CC.[Br-]
InChIInChI=1S/C56H66N4O2.BrH/c1-5-29-61-55(49-21-25-57-51-15-11-9-13-47(49)51)53-33-44-23-27-59(53,37-41(44)7-3)35-39-17-19-43-20-18-40(32-46(43)31-39)36-60-28-24-45(42(8-4)38-60)34-54(60)56(62-30-6-2)50-22-26-58-52-16-12-10-14-48(50)52;/h5-6,9-22,25-26,31-32,41-42,44-45,53-56H,1-2,7-8,23-24,27-30,33-38H2,3-4H3;1H/q+2;/p-1/t41?,42?,44?,45?,53?,54?,55-,56-,59?,60?;/m1./s1
InChIKeyZCMSPSHHENVUOE-RSAQUIPWSA-M
MW907.07 g/mol
LogP9.10
Rot. Bonds16

About 4-[(R)-[5-ethyl-1-[[7-[[5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide

4-[(R)-[5-ethyl-1-[[7-[[5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide (PubChem CID 135084726) has the molecular formula C56H66BrN4O2+ and a molecular weight of 907.07 g/mol. Its IUPAC name is 4-[(R)-[5-ethyl-1-[[7-[[5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide.

Molecular Properties

Compound Name4-[(R)-[5-ethyl-1-[[7-[[5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide
PubChem CID135084726
Molecular FormulaC56H66BrN4O2+
Molecular Weight907.07 g/mol
Exact Mass905.44
IUPAC Name4-[(R)-[5-ethyl-1-[[7-[[5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide
SMILESC=CCO[C@H](c1ccnc2ccccc12)C1CC2CC[N+]1(Cc1ccc3ccc(C[N+]45CCC(CC4[C@H](OCC=C)c4ccnc6ccccc46)C(CC)C5)cc3c1)CC2CC.[Br-]
InChIInChI=1S/C56H66N4O2.BrH/c1-5-29-61-55(49-21-25-57-51-15-11-9-13-47(49)51)53-33-44-23-27-59(53,37-41(44)7-3)35-39-17-19-43-20-18-40(32-46(43)31-39)36-60-28-24-45(42(8-4)38-60)34-54(60)56(62-30-6-2)50-22-26-58-52-16-12-10-14-48(50)52;/h5-6,9-22,25-26,31-32,41-42,44-45,53-56H,1-2,7-8,23-24,27-30,33-38H2,3-4H3;1H/q+2;/p-1/t41?,42?,44?,45?,53?,54?,55-,56-,59?,60?;/m1./s1
InChIKeyZCMSPSHHENVUOE-RSAQUIPWSA-M
XLogP9.10
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.07
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[(R)-[5-ethyl-1-[[7-[[5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[5-ethyl-1-[[7-[[5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide?
The IUPAC name of 4-[(R)-[5-ethyl-1-[[7-[[5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide (CID 135084726) is 4-[(R)-[5-ethyl-1-[[7-[[5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide.
What is the SMILES notation for 4-[(R)-[5-ethyl-1-[[7-[[5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide?
The canonical SMILES for 4-[(R)-[5-ethyl-1-[[7-[[5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide is C=CCO[C@H](c1ccnc2ccccc12)C1CC2CC[N+]1(Cc1ccc3ccc(C[N+]45CCC(CC4[C@H](OCC=C)c4ccnc6ccccc46)C(CC)C5)cc3c1)CC2CC.[Br-].
What is the InChIKey of 4-[(R)-[5-ethyl-1-[[7-[[5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide?
The InChIKey is ZCMSPSHHENVUOE-RSAQUIPWSA-M. The full InChI is InChI=1S/C56H66N4O2.BrH/c1-5-29-61-55(49-21-25-57-51-15-11-9-13-47(49)51)53-33-44-23-27-59(53,37-41(44)7-3)35-39-17-19-43-20-18-40(32-46(43)31-39)36-60-28-24-45(42(8-4)38-60)34-54(60)56(62-30-6-2)50-22-26-58-52-16-12-10-14-48(50)52;/h5-6,9-22,25-26,31-32,41-42,44-45,53-56H,1-2,7-8,23-24,27-30,33-38H2,3-4H3;1H/q+2;/p-1/t41?,42?,44?,45?,53?,54?,55-,56-,59?,60?;/m1./s1.
What are the key properties of 4-[(R)-[5-ethyl-1-[[7-[[5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide?
4-[(R)-[5-ethyl-1-[[7-[[5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide has a molecular weight of 907.07 g/mol, XLogP of 9.10, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-[5-ethyl-1-[[7-[[5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide is sourced from PubChem (CID 135084726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).