1,8-dimethoxy-9-(4-methoxyphenyl)-10-methylacridin-10-ium bromide

C23H22BrNO3 — CID 138490387

IUPAC1,8-dimethoxy-9-(4-methoxyphenyl)-10-methylacridin-10-ium bromide
SMILESCOc1ccc(-c2c3c(OC)cccc3[n+](C)c3cccc(OC)c23)cc1.[Br-]
InChIInChI=1S/C23H22NO3.BrH/c1-24-17-7-5-9-19(26-3)22(17)21(15-11-13-16(25-2)14-12-15)23-18(24)8-6-10-20(23)27-4;/h5-14H,1-4H3;1H/q+1;/p-1
InChIKeyKHVGFSURTSNKHX-UHFFFAOYSA-M
MW440.34 g/mol
LogP1.51
Rot. Bonds4

About 1,8-dimethoxy-9-(4-methoxyphenyl)-10-methylacridin-10-ium bromide

1,8-dimethoxy-9-(4-methoxyphenyl)-10-methylacridin-10-ium bromide (PubChem CID 138490387) has the molecular formula C23H22BrNO3 and a molecular weight of 440.34 g/mol. Its IUPAC name is 1,8-dimethoxy-9-(4-methoxyphenyl)-10-methylacridin-10-ium bromide.

Molecular Properties

Compound Name1,8-dimethoxy-9-(4-methoxyphenyl)-10-methylacridin-10-ium bromide
PubChem CID138490387
Molecular FormulaC23H22BrNO3
Molecular Weight440.34 g/mol
Exact Mass439.08
IUPAC Name1,8-dimethoxy-9-(4-methoxyphenyl)-10-methylacridin-10-ium bromide
SMILESCOc1ccc(-c2c3c(OC)cccc3[n+](C)c3cccc(OC)c23)cc1.[Br-]
InChIInChI=1S/C23H22NO3.BrH/c1-24-17-7-5-9-19(26-3)22(17)21(15-11-13-16(25-2)14-12-15)23-18(24)8-6-10-20(23)27-4;/h5-14H,1-4H3;1H/q+1;/p-1
InChIKeyKHVGFSURTSNKHX-UHFFFAOYSA-M
XLogP1.51
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-9-(4-methoxyphenyl)-10-methylacridin-10-ium bromide?
The IUPAC name of 1,8-dimethoxy-9-(4-methoxyphenyl)-10-methylacridin-10-ium bromide (CID 138490387) is 1,8-dimethoxy-9-(4-methoxyphenyl)-10-methylacridin-10-ium bromide.
What is the SMILES notation for 1,8-dimethoxy-9-(4-methoxyphenyl)-10-methylacridin-10-ium bromide?
The canonical SMILES for 1,8-dimethoxy-9-(4-methoxyphenyl)-10-methylacridin-10-ium bromide is COc1ccc(-c2c3c(OC)cccc3[n+](C)c3cccc(OC)c23)cc1.[Br-].
What is the InChIKey of 1,8-dimethoxy-9-(4-methoxyphenyl)-10-methylacridin-10-ium bromide?
The InChIKey is KHVGFSURTSNKHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22NO3.BrH/c1-24-17-7-5-9-19(26-3)22(17)21(15-11-13-16(25-2)14-12-15)23-18(24)8-6-10-20(23)27-4;/h5-14H,1-4H3;1H/q+1;/p-1.
What are the key properties of 1,8-dimethoxy-9-(4-methoxyphenyl)-10-methylacridin-10-ium bromide?
1,8-dimethoxy-9-(4-methoxyphenyl)-10-methylacridin-10-ium bromide has a molecular weight of 440.34 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethoxy-9-(4-methoxyphenyl)-10-methylacridin-10-ium bromide is sourced from PubChem (CID 138490387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).