4-[(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline chloride

C29H33ClN2O — CID 22865331

IUPAC4-[(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline chloride
SMILESC=CCO[C@@H](c1ccnc2ccccc12)[C@H]1C[C@@H]2CC[N+]1(Cc1ccccc1)C[C@@H]2C=C.[Cl-]
InChIInChI=1S/C29H33N2O.ClH/c1-3-18-32-29(26-14-16-30-27-13-9-8-12-25(26)27)28-19-24-15-17-31(28,21-23(24)4-2)20-22-10-6-5-7-11-22;/h3-14,16,23-24,28-29H,1-2,15,17-21H2;1H/q+1;/p-1/t23-,24-,28+,29-,31?;/m0./s1
InChIKeyAWPPTCTZAOMTJA-YTJABCIZSA-M
MW461.05 g/mol
LogP3.09
Rot. Bonds8

About 4-[(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline chloride

4-[(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline chloride (PubChem CID 22865331) has the molecular formula C29H33ClN2O and a molecular weight of 461.05 g/mol. Its IUPAC name is 4-[(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline chloride.

Molecular Properties

Compound Name4-[(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline chloride
PubChem CID22865331
Molecular FormulaC29H33ClN2O
Molecular Weight461.05 g/mol
Exact Mass460.23
IUPAC Name4-[(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline chloride
SMILESC=CCO[C@@H](c1ccnc2ccccc12)[C@H]1C[C@@H]2CC[N+]1(Cc1ccccc1)C[C@@H]2C=C.[Cl-]
InChIInChI=1S/C29H33N2O.ClH/c1-3-18-32-29(26-14-16-30-27-13-9-8-12-25(26)27)28-19-24-15-17-31(28,21-23(24)4-2)20-22-10-6-5-7-11-22;/h3-14,16,23-24,28-29H,1-2,15,17-21H2;1H/q+1;/p-1/t23-,24-,28+,29-,31?;/m0./s1
InChIKeyAWPPTCTZAOMTJA-YTJABCIZSA-M
XLogP3.09
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.05
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline chloride?
The IUPAC name of 4-[(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline chloride (CID 22865331) is 4-[(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline chloride.
What is the SMILES notation for 4-[(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline chloride?
The canonical SMILES for 4-[(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline chloride is C=CCO[C@@H](c1ccnc2ccccc12)[C@H]1C[C@@H]2CC[N+]1(Cc1ccccc1)C[C@@H]2C=C.[Cl-].
What is the InChIKey of 4-[(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline chloride?
The InChIKey is AWPPTCTZAOMTJA-YTJABCIZSA-M. The full InChI is InChI=1S/C29H33N2O.ClH/c1-3-18-32-29(26-14-16-30-27-13-9-8-12-25(26)27)28-19-24-15-17-31(28,21-23(24)4-2)20-22-10-6-5-7-11-22;/h3-14,16,23-24,28-29H,1-2,15,17-21H2;1H/q+1;/p-1/t23-,24-,28+,29-,31?;/m0./s1.
What are the key properties of 4-[(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline chloride?
4-[(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline chloride has a molecular weight of 461.05 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline chloride is sourced from PubChem (CID 22865331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).