1,8-dimethoxy-9,10-diphenylacridin-10-ium bromide

C27H22BrNO2 — CID 138496360

IUPAC1,8-dimethoxy-9,10-diphenylacridin-10-ium bromide
SMILESCOc1cccc2c1c(-c1ccccc1)c1c(OC)cccc1[n+]2-c1ccccc1.[Br-]
InChIInChI=1S/C27H22NO2.BrH/c1-29-23-17-9-15-21-26(23)25(19-11-5-3-6-12-19)27-22(16-10-18-24(27)30-2)28(21)20-13-7-4-8-14-20;/h3-18H,1-2H3;1H/q+1;/p-1
InChIKeyKOAMZZBLJFZJAD-UHFFFAOYSA-M
MW472.38 g/mol
LogP2.96
Rot. Bonds4

About 1,8-dimethoxy-9,10-diphenylacridin-10-ium bromide

1,8-dimethoxy-9,10-diphenylacridin-10-ium bromide (PubChem CID 138496360) has the molecular formula C27H22BrNO2 and a molecular weight of 472.38 g/mol. Its IUPAC name is 1,8-dimethoxy-9,10-diphenylacridin-10-ium bromide.

Molecular Properties

Compound Name1,8-dimethoxy-9,10-diphenylacridin-10-ium bromide
PubChem CID138496360
Molecular FormulaC27H22BrNO2
Molecular Weight472.38 g/mol
Exact Mass471.08
IUPAC Name1,8-dimethoxy-9,10-diphenylacridin-10-ium bromide
SMILESCOc1cccc2c1c(-c1ccccc1)c1c(OC)cccc1[n+]2-c1ccccc1.[Br-]
InChIInChI=1S/C27H22NO2.BrH/c1-29-23-17-9-15-21-26(23)25(19-11-5-3-6-12-19)27-22(16-10-18-24(27)30-2)28(21)20-13-7-4-8-14-20;/h3-18H,1-2H3;1H/q+1;/p-1
InChIKeyKOAMZZBLJFZJAD-UHFFFAOYSA-M
XLogP2.96
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8-dimethoxy-9,10-diphenylacridin-10-ium bromide?
The IUPAC name of 1,8-dimethoxy-9,10-diphenylacridin-10-ium bromide (CID 138496360) is 1,8-dimethoxy-9,10-diphenylacridin-10-ium bromide.
What is the SMILES notation for 1,8-dimethoxy-9,10-diphenylacridin-10-ium bromide?
The canonical SMILES for 1,8-dimethoxy-9,10-diphenylacridin-10-ium bromide is COc1cccc2c1c(-c1ccccc1)c1c(OC)cccc1[n+]2-c1ccccc1.[Br-].
What is the InChIKey of 1,8-dimethoxy-9,10-diphenylacridin-10-ium bromide?
The InChIKey is KOAMZZBLJFZJAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H22NO2.BrH/c1-29-23-17-9-15-21-26(23)25(19-11-5-3-6-12-19)27-22(16-10-18-24(27)30-2)28(21)20-13-7-4-8-14-20;/h3-18H,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,8-dimethoxy-9,10-diphenylacridin-10-ium bromide?
1,8-dimethoxy-9,10-diphenylacridin-10-ium bromide has a molecular weight of 472.38 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethoxy-9,10-diphenylacridin-10-ium bromide is sourced from PubChem (CID 138496360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).