8-methoxy-N,N-dimethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-2-amine bromide

C31H31BrN2O — CID 142547329

IUPAC8-methoxy-N,N-dimethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-2-amine bromide
SMILESCOc1cccc2c1c(-c1c(C)cc(C)cc1C)c1cc(N(C)C)ccc1[n+]2-c1ccccc1.[Br-]
InChIInChI=1S/C31H31N2O.BrH/c1-20-17-21(2)29(22(3)18-20)30-25-19-24(32(4)5)15-16-26(25)33(23-11-8-7-9-12-23)27-13-10-14-28(34-6)31(27)30;/h7-19H,1-6H3;1H/q+1;/p-1
InChIKeyARPXVGRJCLTNBQ-UHFFFAOYSA-M
MW527.51 g/mol
LogP3.94
Rot. Bonds4

About 8-methoxy-N,N-dimethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-2-amine bromide

8-methoxy-N,N-dimethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-2-amine bromide (PubChem CID 142547329) has the molecular formula C31H31BrN2O and a molecular weight of 527.51 g/mol. Its IUPAC name is 8-methoxy-N,N-dimethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-2-amine bromide.

Molecular Properties

Compound Name8-methoxy-N,N-dimethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-2-amine bromide
PubChem CID142547329
Molecular FormulaC31H31BrN2O
Molecular Weight527.51 g/mol
Exact Mass526.16
IUPAC Name8-methoxy-N,N-dimethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-2-amine bromide
SMILESCOc1cccc2c1c(-c1c(C)cc(C)cc1C)c1cc(N(C)C)ccc1[n+]2-c1ccccc1.[Br-]
InChIInChI=1S/C31H31N2O.BrH/c1-20-17-21(2)29(22(3)18-20)30-25-19-24(32(4)5)15-16-26(25)33(23-11-8-7-9-12-23)27-13-10-14-28(34-6)31(27)30;/h7-19H,1-6H3;1H/q+1;/p-1
InChIKeyARPXVGRJCLTNBQ-UHFFFAOYSA-M
XLogP3.94
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 53.94
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 8-methoxy-N,N-dimethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-2-amine bromide?
The IUPAC name of 8-methoxy-N,N-dimethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-2-amine bromide (CID 142547329) is 8-methoxy-N,N-dimethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-2-amine bromide.
What is the SMILES notation for 8-methoxy-N,N-dimethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-2-amine bromide?
The canonical SMILES for 8-methoxy-N,N-dimethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-2-amine bromide is COc1cccc2c1c(-c1c(C)cc(C)cc1C)c1cc(N(C)C)ccc1[n+]2-c1ccccc1.[Br-].
What is the InChIKey of 8-methoxy-N,N-dimethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-2-amine bromide?
The InChIKey is ARPXVGRJCLTNBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H31N2O.BrH/c1-20-17-21(2)29(22(3)18-20)30-25-19-24(32(4)5)15-16-26(25)33(23-11-8-7-9-12-23)27-13-10-14-28(34-6)31(27)30;/h7-19H,1-6H3;1H/q+1;/p-1.
What are the key properties of 8-methoxy-N,N-dimethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-2-amine bromide?
8-methoxy-N,N-dimethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-2-amine bromide has a molecular weight of 527.51 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-N,N-dimethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-2-amine bromide is sourced from PubChem (CID 142547329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).