8-methoxy-N,N,10-trimethyl-9-phenylacridin-10-ium-3-amine bromide

C23H23BrN2O — CID 154620869

IUPAC8-methoxy-N,N,10-trimethyl-9-phenylacridin-10-ium-3-amine bromide
SMILESCOc1cccc2c1c(-c1ccccc1)c1ccc(N(C)C)cc1[n+]2C.[Br-]
InChIInChI=1S/C23H23N2O.BrH/c1-24(2)17-13-14-18-20(15-17)25(3)19-11-8-12-21(26-4)23(19)22(18)16-9-6-5-7-10-16;/h5-15H,1-4H3;1H/q+1;/p-1
InChIKeyIMSUSORGLXWUJS-UHFFFAOYSA-M
MW423.35 g/mol
LogP1.56
Rot. Bonds3

About 8-methoxy-N,N,10-trimethyl-9-phenylacridin-10-ium-3-amine bromide

8-methoxy-N,N,10-trimethyl-9-phenylacridin-10-ium-3-amine bromide (PubChem CID 154620869) has the molecular formula C23H23BrN2O and a molecular weight of 423.35 g/mol. Its IUPAC name is 8-methoxy-N,N,10-trimethyl-9-phenylacridin-10-ium-3-amine bromide.

Molecular Properties

Compound Name8-methoxy-N,N,10-trimethyl-9-phenylacridin-10-ium-3-amine bromide
PubChem CID154620869
Molecular FormulaC23H23BrN2O
Molecular Weight423.35 g/mol
Exact Mass422.10
IUPAC Name8-methoxy-N,N,10-trimethyl-9-phenylacridin-10-ium-3-amine bromide
SMILESCOc1cccc2c1c(-c1ccccc1)c1ccc(N(C)C)cc1[n+]2C.[Br-]
InChIInChI=1S/C23H23N2O.BrH/c1-24(2)17-13-14-18-20(15-17)25(3)19-11-8-12-21(26-4)23(19)22(18)16-9-6-5-7-10-16;/h5-15H,1-4H3;1H/q+1;/p-1
InChIKeyIMSUSORGLXWUJS-UHFFFAOYSA-M
XLogP1.56
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 51.56
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 8-methoxy-N,N,10-trimethyl-9-phenylacridin-10-ium-3-amine bromide?
The IUPAC name of 8-methoxy-N,N,10-trimethyl-9-phenylacridin-10-ium-3-amine bromide (CID 154620869) is 8-methoxy-N,N,10-trimethyl-9-phenylacridin-10-ium-3-amine bromide.
What is the SMILES notation for 8-methoxy-N,N,10-trimethyl-9-phenylacridin-10-ium-3-amine bromide?
The canonical SMILES for 8-methoxy-N,N,10-trimethyl-9-phenylacridin-10-ium-3-amine bromide is COc1cccc2c1c(-c1ccccc1)c1ccc(N(C)C)cc1[n+]2C.[Br-].
What is the InChIKey of 8-methoxy-N,N,10-trimethyl-9-phenylacridin-10-ium-3-amine bromide?
The InChIKey is IMSUSORGLXWUJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23N2O.BrH/c1-24(2)17-13-14-18-20(15-17)25(3)19-11-8-12-21(26-4)23(19)22(18)16-9-6-5-7-10-16;/h5-15H,1-4H3;1H/q+1;/p-1.
What are the key properties of 8-methoxy-N,N,10-trimethyl-9-phenylacridin-10-ium-3-amine bromide?
8-methoxy-N,N,10-trimethyl-9-phenylacridin-10-ium-3-amine bromide has a molecular weight of 423.35 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-N,N,10-trimethyl-9-phenylacridin-10-ium-3-amine bromide is sourced from PubChem (CID 154620869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).