6-(2-methoxyphenyl)-4-(4-phenylphenyl)-3-aza-6-azoniatricyclo[7.2.1.03,7]dodeca-4,6-diene bromide

C29H29BrN2O — CID 163409415

IUPAC6-(2-methoxyphenyl)-4-(4-phenylphenyl)-3-aza-6-azoniatricyclo[7.2.1.03,7]dodeca-4,6-diene bromide
SMILESCOc1ccccc1-[n+]1cc(-c2ccc(-c3ccccc3)cc2)n2c1CC1CCC(C1)C2.[Br-]
InChIInChI=1S/C29H29N2O.BrH/c1-32-28-10-6-5-9-26(28)31-20-27(30-19-22-12-11-21(17-22)18-29(30)31)25-15-13-24(14-16-25)23-7-3-2-4-8-23;/h2-10,13-16,20-22H,11-12,17-19H2,1H3;1H/q+1;/p-1
InChIKeyFIJIWDIYHYDWAN-UHFFFAOYSA-M
MW501.47 g/mol
LogP3.08
Rot. Bonds4

About 6-(2-methoxyphenyl)-4-(4-phenylphenyl)-3-aza-6-azoniatricyclo[7.2.1.03,7]dodeca-4,6-diene bromide

6-(2-methoxyphenyl)-4-(4-phenylphenyl)-3-aza-6-azoniatricyclo[7.2.1.03,7]dodeca-4,6-diene bromide (PubChem CID 163409415) has the molecular formula C29H29BrN2O and a molecular weight of 501.47 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-4-(4-phenylphenyl)-3-aza-6-azoniatricyclo[7.2.1.03,7]dodeca-4,6-diene bromide.

Molecular Properties

Compound Name6-(2-methoxyphenyl)-4-(4-phenylphenyl)-3-aza-6-azoniatricyclo[7.2.1.03,7]dodeca-4,6-diene bromide
PubChem CID163409415
Molecular FormulaC29H29BrN2O
Molecular Weight501.47 g/mol
Exact Mass500.15
IUPAC Name6-(2-methoxyphenyl)-4-(4-phenylphenyl)-3-aza-6-azoniatricyclo[7.2.1.03,7]dodeca-4,6-diene bromide
SMILESCOc1ccccc1-[n+]1cc(-c2ccc(-c3ccccc3)cc2)n2c1CC1CCC(C1)C2.[Br-]
InChIInChI=1S/C29H29N2O.BrH/c1-32-28-10-6-5-9-26(28)31-20-27(30-19-22-12-11-21(17-22)18-29(30)31)25-15-13-24(14-16-25)23-7-3-2-4-8-23;/h2-10,13-16,20-22H,11-12,17-19H2,1H3;1H/q+1;/p-1
InChIKeyFIJIWDIYHYDWAN-UHFFFAOYSA-M
XLogP3.08
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyphenyl)-4-(4-phenylphenyl)-3-aza-6-azoniatricyclo[7.2.1.03,7]dodeca-4,6-diene bromide?
The IUPAC name of 6-(2-methoxyphenyl)-4-(4-phenylphenyl)-3-aza-6-azoniatricyclo[7.2.1.03,7]dodeca-4,6-diene bromide (CID 163409415) is 6-(2-methoxyphenyl)-4-(4-phenylphenyl)-3-aza-6-azoniatricyclo[7.2.1.03,7]dodeca-4,6-diene bromide.
What is the SMILES notation for 6-(2-methoxyphenyl)-4-(4-phenylphenyl)-3-aza-6-azoniatricyclo[7.2.1.03,7]dodeca-4,6-diene bromide?
The canonical SMILES for 6-(2-methoxyphenyl)-4-(4-phenylphenyl)-3-aza-6-azoniatricyclo[7.2.1.03,7]dodeca-4,6-diene bromide is COc1ccccc1-[n+]1cc(-c2ccc(-c3ccccc3)cc2)n2c1CC1CCC(C1)C2.[Br-].
What is the InChIKey of 6-(2-methoxyphenyl)-4-(4-phenylphenyl)-3-aza-6-azoniatricyclo[7.2.1.03,7]dodeca-4,6-diene bromide?
The InChIKey is FIJIWDIYHYDWAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H29N2O.BrH/c1-32-28-10-6-5-9-26(28)31-20-27(30-19-22-12-11-21(17-22)18-29(30)31)25-15-13-24(14-16-25)23-7-3-2-4-8-23;/h2-10,13-16,20-22H,11-12,17-19H2,1H3;1H/q+1;/p-1.
What are the key properties of 6-(2-methoxyphenyl)-4-(4-phenylphenyl)-3-aza-6-azoniatricyclo[7.2.1.03,7]dodeca-4,6-diene bromide?
6-(2-methoxyphenyl)-4-(4-phenylphenyl)-3-aza-6-azoniatricyclo[7.2.1.03,7]dodeca-4,6-diene bromide has a molecular weight of 501.47 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyphenyl)-4-(4-phenylphenyl)-3-aza-6-azoniatricyclo[7.2.1.03,7]dodeca-4,6-diene bromide is sourced from PubChem (CID 163409415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).