4-[(S)-[5-ethyl-1-[[7-[[5-ethyl-2-[(S)-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

C56H66N4O2+2 — CID 134938994

IUPAC4-[(S)-[5-ethyl-1-[[7-[[5-ethyl-2-[(S)-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
SMILESC=CCO[C@@H](c1ccnc2ccccc12)C1CC2CC[N+]1(Cc1ccc3ccc(C[N+]45CCC(CC4[C@@H](OCC=C)c4ccnc6ccccc46)C(CC)C5)cc3c1)CC2CC
InChIInChI=1S/C56H66N4O2/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/q+2/t41?,42?,44?,45?,53?,54?,55-,56-,59?,60?/m0/s1
InChIKeyTVXCGFOSVSNLPF-NLJIQQALSA-N
MW827.17 g/mol
LogP12.09
Rot. Bonds16

About 4-[(S)-[5-ethyl-1-[[7-[[5-ethyl-2-[(S)-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

4-[(S)-[5-ethyl-1-[[7-[[5-ethyl-2-[(S)-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 (PubChem CID 134938994) has the molecular formula C56H66N4O2+2 and a molecular weight of 827.17 g/mol. Its IUPAC name is 4-[(S)-[5-ethyl-1-[[7-[[5-ethyl-2-[(S)-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.

Molecular Properties

Compound Name4-[(S)-[5-ethyl-1-[[7-[[5-ethyl-2-[(S)-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
PubChem CID134938994
Molecular FormulaC56H66N4O2+2
Molecular Weight827.17 g/mol
Exact Mass826.52
IUPAC Name4-[(S)-[5-ethyl-1-[[7-[[5-ethyl-2-[(S)-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
SMILESC=CCO[C@@H](c1ccnc2ccccc12)C1CC2CC[N+]1(Cc1ccc3ccc(C[N+]45CCC(CC4[C@@H](OCC=C)c4ccnc6ccccc46)C(CC)C5)cc3c1)CC2CC
InChIInChI=1S/C56H66N4O2/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/q+2/t41?,42?,44?,45?,53?,54?,55-,56-,59?,60?/m0/s1
InChIKeyTVXCGFOSVSNLPF-NLJIQQALSA-N
XLogP12.09
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.17
LogP ≤ 512.09
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-[(S)-[5-ethyl-1-[[7-[[5-ethyl-2-[(S)-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 with MolForge

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Launch Full Analysis

Related Compounds

Cinchonine Sulfate
CID 11948449
Cinchonidine sulfate
CID 57383488
(R)-Quinolin-4-yl((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl acetate
CID 16663534
Cinchonan-9-yl cyclopropanecarboxylate hydrochloride
CID 2829152
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-phenylacetate
CID 45488440
6-[4-(2-Benzhydryloxy-ethyl)-piperazin-1-ylmethyl]-quinoline
CID 10717844
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-methylpropanoate
CID 10948504
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] butanoate
CID 11890273
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate
CID 11891365
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] propanoate
CID 11921401
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] propanoate
CID 11921405
4-[(S)-[(1S,2R,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline bromide
CID 44276661

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-[5-ethyl-1-[[7-[[5-ethyl-2-[(S)-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?
The IUPAC name of 4-[(S)-[5-ethyl-1-[[7-[[5-ethyl-2-[(S)-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 (CID 134938994) is 4-[(S)-[5-ethyl-1-[[7-[[5-ethyl-2-[(S)-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.
What is the SMILES notation for 4-[(S)-[5-ethyl-1-[[7-[[5-ethyl-2-[(S)-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?
The canonical SMILES for 4-[(S)-[5-ethyl-1-[[7-[[5-ethyl-2-[(S)-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 is C=CCO[C@@H](c1ccnc2ccccc12)C1CC2CC[N+]1(Cc1ccc3ccc(C[N+]45CCC(CC4[C@@H](OCC=C)c4ccnc6ccccc46)C(CC)C5)cc3c1)CC2CC.
What is the InChIKey of 4-[(S)-[5-ethyl-1-[[7-[[5-ethyl-2-[(S)-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?
The InChIKey is TVXCGFOSVSNLPF-NLJIQQALSA-N. The full InChI is InChI=1S/C56H66N4O2/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/q+2/t41?,42?,44?,45?,53?,54?,55-,56-,59?,60?/m0/s1.
What are the key properties of 4-[(S)-[5-ethyl-1-[[7-[[5-ethyl-2-[(S)-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?
4-[(S)-[5-ethyl-1-[[7-[[5-ethyl-2-[(S)-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 has a molecular weight of 827.17 g/mol, XLogP of 12.09, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-[5-ethyl-1-[[7-[[5-ethyl-2-[(S)-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 is sourced from PubChem (CID 134938994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).