(S)-[(5S)-1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[(2-bromo-5-methoxyphenyl)methyl]-6-methoxyquinolin-1-ium-4-yl]methanol

C36H40Br2N2O4+2 — CID 122674678

IUPAC(S)-[(5S)-1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[(2-bromo-5-methoxyphenyl)methyl]-6-methoxyquinolin-1-ium-4-yl]methanol
SMILESC=C[C@@H]1C[N+]2(Cc3cc(OC)ccc3Br)CCC1CC2[C@@H](O)c1cc[n+](Cc2cc(OC)ccc2Br)c2ccc(OC)cc12
InChIInChI=1S/C36H40Br2N2O4/c1-5-23-21-40(22-26-17-28(43-3)7-10-33(26)38)15-13-24(23)18-35(40)36(41)30-12-14-39(34-11-8-29(44-4)19-31(30)34)20-25-16-27(42-2)6-9-32(25)37/h5-12,14,16-17,19,23-24,35-36,41H,1,13,15,18,20-22H2,2-4H3/q+2/t23-,24?,35?,36+,40?/m1/s1
InChIKeyNSALHTUZAHSPFT-VMKCIGMRSA-N
MW724.53 g/mol
LogP7.37
Rot. Bonds10

About (S)-[(5S)-1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[(2-bromo-5-methoxyphenyl)methyl]-6-methoxyquinolin-1-ium-4-yl]methanol

(S)-[(5S)-1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[(2-bromo-5-methoxyphenyl)methyl]-6-methoxyquinolin-1-ium-4-yl]methanol (PubChem CID 122674678) has the molecular formula C36H40Br2N2O4+2 and a molecular weight of 724.53 g/mol. Its IUPAC name is (S)-[(5S)-1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[(2-bromo-5-methoxyphenyl)methyl]-6-methoxyquinolin-1-ium-4-yl]methanol.

Molecular Properties

Compound Name(S)-[(5S)-1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[(2-bromo-5-methoxyphenyl)methyl]-6-methoxyquinolin-1-ium-4-yl]methanol
PubChem CID122674678
Molecular FormulaC36H40Br2N2O4+2
Molecular Weight724.53 g/mol
Exact Mass722.13
IUPAC Name(S)-[(5S)-1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[(2-bromo-5-methoxyphenyl)methyl]-6-methoxyquinolin-1-ium-4-yl]methanol
SMILESC=C[C@@H]1C[N+]2(Cc3cc(OC)ccc3Br)CCC1CC2[C@@H](O)c1cc[n+](Cc2cc(OC)ccc2Br)c2ccc(OC)cc12
InChIInChI=1S/C36H40Br2N2O4/c1-5-23-21-40(22-26-17-28(43-3)7-10-33(26)38)15-13-24(23)18-35(40)36(41)30-12-14-39(34-11-8-29(44-4)19-31(30)34)20-25-16-27(42-2)6-9-32(25)37/h5-12,14,16-17,19,23-24,35-36,41H,1,13,15,18,20-22H2,2-4H3/q+2/t23-,24?,35?,36+,40?/m1/s1
InChIKeyNSALHTUZAHSPFT-VMKCIGMRSA-N
XLogP7.37
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.53
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (S)-[(5S)-1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[(2-bromo-5-methoxyphenyl)methyl]-6-methoxyquinolin-1-ium-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (S)-[(5S)-1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[(2-bromo-5-methoxyphenyl)methyl]-6-methoxyquinolin-1-ium-4-yl]methanol?
The IUPAC name of (S)-[(5S)-1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[(2-bromo-5-methoxyphenyl)methyl]-6-methoxyquinolin-1-ium-4-yl]methanol (CID 122674678) is (S)-[(5S)-1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[(2-bromo-5-methoxyphenyl)methyl]-6-methoxyquinolin-1-ium-4-yl]methanol.
What is the SMILES notation for (S)-[(5S)-1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[(2-bromo-5-methoxyphenyl)methyl]-6-methoxyquinolin-1-ium-4-yl]methanol?
The canonical SMILES for (S)-[(5S)-1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[(2-bromo-5-methoxyphenyl)methyl]-6-methoxyquinolin-1-ium-4-yl]methanol is C=C[C@@H]1C[N+]2(Cc3cc(OC)ccc3Br)CCC1CC2[C@@H](O)c1cc[n+](Cc2cc(OC)ccc2Br)c2ccc(OC)cc12.
What is the InChIKey of (S)-[(5S)-1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[(2-bromo-5-methoxyphenyl)methyl]-6-methoxyquinolin-1-ium-4-yl]methanol?
The InChIKey is NSALHTUZAHSPFT-VMKCIGMRSA-N. The full InChI is InChI=1S/C36H40Br2N2O4/c1-5-23-21-40(22-26-17-28(43-3)7-10-33(26)38)15-13-24(23)18-35(40)36(41)30-12-14-39(34-11-8-29(44-4)19-31(30)34)20-25-16-27(42-2)6-9-32(25)37/h5-12,14,16-17,19,23-24,35-36,41H,1,13,15,18,20-22H2,2-4H3/q+2/t23-,24?,35?,36+,40?/m1/s1.
What are the key properties of (S)-[(5S)-1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[(2-bromo-5-methoxyphenyl)methyl]-6-methoxyquinolin-1-ium-4-yl]methanol?
(S)-[(5S)-1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[(2-bromo-5-methoxyphenyl)methyl]-6-methoxyquinolin-1-ium-4-yl]methanol has a molecular weight of 724.53 g/mol, XLogP of 7.37, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(5S)-1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[(2-bromo-5-methoxyphenyl)methyl]-6-methoxyquinolin-1-ium-4-yl]methanol is sourced from PubChem (CID 122674678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).