4-[(S)-[(2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide

C37H37BrN2O — CID 11444840

IUPAC4-[(S)-[(2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide
SMILESC=CCO[C@@H](c1ccnc2ccccc12)[C@H]1C[C@@H]2CC[N+]1(Cc1c3ccccc3cc3ccccc13)C[C@@H]2C=C.[Br-]
InChIInChI=1S/C37H37N2O.BrH/c1-3-21-40-37(33-17-19-38-35-16-10-9-15-32(33)35)36-23-27-18-20-39(36,24-26(27)4-2)25-34-30-13-7-5-11-28(30)22-29-12-6-8-14-31(29)34;/h3-17,19,22,26-27,36-37H,1-2,18,20-21,23-25H2;1H/q+1;/p-1/t26-,27-,36+,37-,39?;/m0./s1
InChIKeyQOWNPAUSLGATNL-VYTZWAMGSA-M
MW605.62 g/mol
LogP5.40
Rot. Bonds8

About 4-[(S)-[(2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide

4-[(S)-[(2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide (PubChem CID 11444840) has the molecular formula C37H37BrN2O and a molecular weight of 605.62 g/mol. Its IUPAC name is 4-[(S)-[(2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide.

Molecular Properties

Compound Name4-[(S)-[(2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide
PubChem CID11444840
Molecular FormulaC37H37BrN2O
Molecular Weight605.62 g/mol
Exact Mass604.21
IUPAC Name4-[(S)-[(2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide
SMILESC=CCO[C@@H](c1ccnc2ccccc12)[C@H]1C[C@@H]2CC[N+]1(Cc1c3ccccc3cc3ccccc13)C[C@@H]2C=C.[Br-]
InChIInChI=1S/C37H37N2O.BrH/c1-3-21-40-37(33-17-19-38-35-16-10-9-15-32(33)35)36-23-27-18-20-39(36,24-26(27)4-2)25-34-30-13-7-5-11-28(30)22-29-12-6-8-14-31(29)34;/h3-17,19,22,26-27,36-37H,1-2,18,20-21,23-25H2;1H/q+1;/p-1/t26-,27-,36+,37-,39?;/m0./s1
InChIKeyQOWNPAUSLGATNL-VYTZWAMGSA-M
XLogP5.40
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.62
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide?
The IUPAC name of 4-[(S)-[(2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide (CID 11444840) is 4-[(S)-[(2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide.
What is the SMILES notation for 4-[(S)-[(2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide?
The canonical SMILES for 4-[(S)-[(2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide is C=CCO[C@@H](c1ccnc2ccccc12)[C@H]1C[C@@H]2CC[N+]1(Cc1c3ccccc3cc3ccccc13)C[C@@H]2C=C.[Br-].
What is the InChIKey of 4-[(S)-[(2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide?
The InChIKey is QOWNPAUSLGATNL-VYTZWAMGSA-M. The full InChI is InChI=1S/C37H37N2O.BrH/c1-3-21-40-37(33-17-19-38-35-16-10-9-15-32(33)35)36-23-27-18-20-39(36,24-26(27)4-2)25-34-30-13-7-5-11-28(30)22-29-12-6-8-14-31(29)34;/h3-17,19,22,26-27,36-37H,1-2,18,20-21,23-25H2;1H/q+1;/p-1/t26-,27-,36+,37-,39?;/m0./s1.
What are the key properties of 4-[(S)-[(2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide?
4-[(S)-[(2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide has a molecular weight of 605.62 g/mol, XLogP of 5.40, 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-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide is sourced from PubChem (CID 11444840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).