1,8-dimethoxy-N,N-dimethyl-9,10-diphenylacridin-10-ium-3-amine bromide

C29H27BrN2O2 — CID 138494530

IUPAC1,8-dimethoxy-N,N-dimethyl-9,10-diphenylacridin-10-ium-3-amine bromide
SMILESCOc1cccc2c1c(-c1ccccc1)c1c(OC)cc(N(C)C)cc1[n+]2-c1ccccc1.[Br-]
InChIInChI=1S/C29H27N2O2.BrH/c1-30(2)22-18-24-29(26(19-22)33-4)27(20-12-7-5-8-13-20)28-23(16-11-17-25(28)32-3)31(24)21-14-9-6-10-15-21;/h5-19H,1-4H3;1H/q+1;/p-1
InChIKeyAOPJYPIPAFNILT-UHFFFAOYSA-M
MW515.45 g/mol
LogP3.02
Rot. Bonds5

About 1,8-dimethoxy-N,N-dimethyl-9,10-diphenylacridin-10-ium-3-amine bromide

1,8-dimethoxy-N,N-dimethyl-9,10-diphenylacridin-10-ium-3-amine bromide (PubChem CID 138494530) has the molecular formula C29H27BrN2O2 and a molecular weight of 515.45 g/mol. Its IUPAC name is 1,8-dimethoxy-N,N-dimethyl-9,10-diphenylacridin-10-ium-3-amine bromide.

Molecular Properties

Compound Name1,8-dimethoxy-N,N-dimethyl-9,10-diphenylacridin-10-ium-3-amine bromide
PubChem CID138494530
Molecular FormulaC29H27BrN2O2
Molecular Weight515.45 g/mol
Exact Mass514.13
IUPAC Name1,8-dimethoxy-N,N-dimethyl-9,10-diphenylacridin-10-ium-3-amine bromide
SMILESCOc1cccc2c1c(-c1ccccc1)c1c(OC)cc(N(C)C)cc1[n+]2-c1ccccc1.[Br-]
InChIInChI=1S/C29H27N2O2.BrH/c1-30(2)22-18-24-29(26(19-22)33-4)27(20-12-7-5-8-13-20)28-23(16-11-17-25(28)32-3)31(24)21-14-9-6-10-15-21;/h5-19H,1-4H3;1H/q+1;/p-1
InChIKeyAOPJYPIPAFNILT-UHFFFAOYSA-M
XLogP3.02
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.45
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-N,N-dimethyl-9,10-diphenylacridin-10-ium-3-amine bromide?
The IUPAC name of 1,8-dimethoxy-N,N-dimethyl-9,10-diphenylacridin-10-ium-3-amine bromide (CID 138494530) is 1,8-dimethoxy-N,N-dimethyl-9,10-diphenylacridin-10-ium-3-amine bromide.
What is the SMILES notation for 1,8-dimethoxy-N,N-dimethyl-9,10-diphenylacridin-10-ium-3-amine bromide?
The canonical SMILES for 1,8-dimethoxy-N,N-dimethyl-9,10-diphenylacridin-10-ium-3-amine bromide is COc1cccc2c1c(-c1ccccc1)c1c(OC)cc(N(C)C)cc1[n+]2-c1ccccc1.[Br-].
What is the InChIKey of 1,8-dimethoxy-N,N-dimethyl-9,10-diphenylacridin-10-ium-3-amine bromide?
The InChIKey is AOPJYPIPAFNILT-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H27N2O2.BrH/c1-30(2)22-18-24-29(26(19-22)33-4)27(20-12-7-5-8-13-20)28-23(16-11-17-25(28)32-3)31(24)21-14-9-6-10-15-21;/h5-19H,1-4H3;1H/q+1;/p-1.
What are the key properties of 1,8-dimethoxy-N,N-dimethyl-9,10-diphenylacridin-10-ium-3-amine bromide?
1,8-dimethoxy-N,N-dimethyl-9,10-diphenylacridin-10-ium-3-amine bromide has a molecular weight of 515.45 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethoxy-N,N-dimethyl-9,10-diphenylacridin-10-ium-3-amine bromide is sourced from PubChem (CID 138494530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).