(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(1-methylquinolin-1-ium-4-yl)methanol;bromide;iodide;hydrate

C27H33BrIN3O4 — CID 139095376

IUPAC(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(1-methylquinolin-1-ium-4-yl)methanol;bromide;iodide;hydrate
SMILESC=C[C@H]1C[N@+]2(Cc3ccc([N+](=O)[O-])cc3)CC[C@H]1C[C@@H]2[C@@H](O)c1cc[n+](C)c2ccccc12.O.[Br-].[I-]
InChIInChI=1S/C27H31N3O3.BrH.HI.H2O/c1-3-20-18-30(17-19-8-10-22(11-9-19)29(32)33)15-13-21(20)16-26(30)27(31)24-12-14-28(2)25-7-5-4-6-23(24)25;;;/h3-12,14,20-21,26-27,31H,1,13,15-18H2,2H3;2*1H;1H2/q+2;;;/p-2/t20-,21-,26+,27-,30+;;;/m0.../s1
InChIKeyMQMZWIIIMGCPQY-NYISFZSASA-L
MW670.39 g/mol
LogP-2.60
Rot. Bonds6

About (S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(1-methylquinolin-1-ium-4-yl)methanol;bromide;iodide;hydrate

(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(1-methylquinolin-1-ium-4-yl)methanol;bromide;iodide;hydrate (PubChem CID 139095376) has the molecular formula C27H33BrIN3O4 and a molecular weight of 670.39 g/mol. Its IUPAC name is (S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(1-methylquinolin-1-ium-4-yl)methanol;bromide;iodide;hydrate.

Molecular Properties

Compound Name(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(1-methylquinolin-1-ium-4-yl)methanol;bromide;iodide;hydrate
PubChem CID139095376
Molecular FormulaC27H33BrIN3O4
Molecular Weight670.39 g/mol
Exact Mass669.07
IUPAC Name(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(1-methylquinolin-1-ium-4-yl)methanol;bromide;iodide;hydrate
SMILESC=C[C@H]1C[N@+]2(Cc3ccc([N+](=O)[O-])cc3)CC[C@H]1C[C@@H]2[C@@H](O)c1cc[n+](C)c2ccccc12.O.[Br-].[I-]
InChIInChI=1S/C27H31N3O3.BrH.HI.H2O/c1-3-20-18-30(17-19-8-10-22(11-9-19)29(32)33)15-13-21(20)16-26(30)27(31)24-12-14-28(2)25-7-5-4-6-23(24)25;;;/h3-12,14,20-21,26-27,31H,1,13,15-18H2,2H3;2*1H;1H2/q+2;;;/p-2/t20-,21-,26+,27-,30+;;;/m0.../s1
InChIKeyMQMZWIIIMGCPQY-NYISFZSASA-L
XLogP-2.60
TPSA98.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.39
LogP ≤ 5-2.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(1-methylquinolin-1-ium-4-yl)methanol;bromide;iodide;hydrate?
The IUPAC name of (S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(1-methylquinolin-1-ium-4-yl)methanol;bromide;iodide;hydrate (CID 139095376) is (S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(1-methylquinolin-1-ium-4-yl)methanol;bromide;iodide;hydrate.
What is the SMILES notation for (S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(1-methylquinolin-1-ium-4-yl)methanol;bromide;iodide;hydrate?
The canonical SMILES for (S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(1-methylquinolin-1-ium-4-yl)methanol;bromide;iodide;hydrate is C=C[C@H]1C[N@+]2(Cc3ccc([N+](=O)[O-])cc3)CC[C@H]1C[C@@H]2[C@@H](O)c1cc[n+](C)c2ccccc12.O.[Br-].[I-].
What is the InChIKey of (S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(1-methylquinolin-1-ium-4-yl)methanol;bromide;iodide;hydrate?
The InChIKey is MQMZWIIIMGCPQY-NYISFZSASA-L. The full InChI is InChI=1S/C27H31N3O3.BrH.HI.H2O/c1-3-20-18-30(17-19-8-10-22(11-9-19)29(32)33)15-13-21(20)16-26(30)27(31)24-12-14-28(2)25-7-5-4-6-23(24)25;;;/h3-12,14,20-21,26-27,31H,1,13,15-18H2,2H3;2*1H;1H2/q+2;;;/p-2/t20-,21-,26+,27-,30+;;;/m0.../s1.
What are the key properties of (S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(1-methylquinolin-1-ium-4-yl)methanol;bromide;iodide;hydrate?
(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(1-methylquinolin-1-ium-4-yl)methanol;bromide;iodide;hydrate has a molecular weight of 670.39 g/mol, XLogP of -2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(1-methylquinolin-1-ium-4-yl)methanol;bromide;iodide;hydrate is sourced from PubChem (CID 139095376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).