1,8-dimethoxy-10-methyl-9-phenylacridin-10-ium bromide

C22H20BrNO2 — CID 142547328

IUPAC1,8-dimethoxy-10-methyl-9-phenylacridin-10-ium bromide
SMILESCOc1cccc2c1c(-c1ccccc1)c1c(OC)cccc1[n+]2C.[Br-]
InChIInChI=1S/C22H20NO2.BrH/c1-23-16-11-7-13-18(24-2)21(16)20(15-9-5-4-6-10-15)22-17(23)12-8-14-19(22)25-3;/h4-14H,1-3H3;1H/q+1;/p-1
InChIKeyOOMKEYFRRKUTSA-UHFFFAOYSA-M
MW410.31 g/mol
LogP1.51
Rot. Bonds3

About 1,8-dimethoxy-10-methyl-9-phenylacridin-10-ium bromide

1,8-dimethoxy-10-methyl-9-phenylacridin-10-ium bromide (PubChem CID 142547328) has the molecular formula C22H20BrNO2 and a molecular weight of 410.31 g/mol. Its IUPAC name is 1,8-dimethoxy-10-methyl-9-phenylacridin-10-ium bromide.

Molecular Properties

Compound Name1,8-dimethoxy-10-methyl-9-phenylacridin-10-ium bromide
PubChem CID142547328
Molecular FormulaC22H20BrNO2
Molecular Weight410.31 g/mol
Exact Mass409.07
IUPAC Name1,8-dimethoxy-10-methyl-9-phenylacridin-10-ium bromide
SMILESCOc1cccc2c1c(-c1ccccc1)c1c(OC)cccc1[n+]2C.[Br-]
InChIInChI=1S/C22H20NO2.BrH/c1-23-16-11-7-13-18(24-2)21(16)20(15-9-5-4-6-10-15)22-17(23)12-8-14-19(22)25-3;/h4-14H,1-3H3;1H/q+1;/p-1
InChIKeyOOMKEYFRRKUTSA-UHFFFAOYSA-M
XLogP1.51
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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-10-methyl-9-phenylacridin-10-ium bromide?
The IUPAC name of 1,8-dimethoxy-10-methyl-9-phenylacridin-10-ium bromide (CID 142547328) is 1,8-dimethoxy-10-methyl-9-phenylacridin-10-ium bromide.
What is the SMILES notation for 1,8-dimethoxy-10-methyl-9-phenylacridin-10-ium bromide?
The canonical SMILES for 1,8-dimethoxy-10-methyl-9-phenylacridin-10-ium bromide is COc1cccc2c1c(-c1ccccc1)c1c(OC)cccc1[n+]2C.[Br-].
What is the InChIKey of 1,8-dimethoxy-10-methyl-9-phenylacridin-10-ium bromide?
The InChIKey is OOMKEYFRRKUTSA-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H20NO2.BrH/c1-23-16-11-7-13-18(24-2)21(16)20(15-9-5-4-6-10-15)22-17(23)12-8-14-19(22)25-3;/h4-14H,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,8-dimethoxy-10-methyl-9-phenylacridin-10-ium bromide?
1,8-dimethoxy-10-methyl-9-phenylacridin-10-ium bromide has a molecular weight of 410.31 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethoxy-10-methyl-9-phenylacridin-10-ium bromide is sourced from PubChem (CID 142547328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).