8-methoxy-N,N-dimethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-3-amine

C31H31N2O+ — CID 138494534

IUPAC8-methoxy-N,N-dimethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-3-amine
SMILESCOc1cccc2c1c(-c1c(C)cc(C)cc1C)c1ccc(N(C)C)cc1[n+]2-c1ccccc1
InChIInChI=1S/C31H31N2O/c1-20-17-21(2)29(22(3)18-20)30-25-16-15-24(32(4)5)19-27(25)33(23-11-8-7-9-12-23)26-13-10-14-28(34-6)31(26)30/h7-19H,1-6H3/q+1
InChIKeySLKBEUZLTNTRHR-UHFFFAOYSA-N
MW447.60 g/mol
LogP6.94
Rot. Bonds4

About 8-methoxy-N,N-dimethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-3-amine

8-methoxy-N,N-dimethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-3-amine (PubChem CID 138494534) has the molecular formula C31H31N2O+ and a molecular weight of 447.60 g/mol. Its IUPAC name is 8-methoxy-N,N-dimethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-3-amine.

Molecular Properties

Compound Name8-methoxy-N,N-dimethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-3-amine
PubChem CID138494534
Molecular FormulaC31H31N2O+
Molecular Weight447.60 g/mol
Exact Mass447.24
IUPAC Name8-methoxy-N,N-dimethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-3-amine
SMILESCOc1cccc2c1c(-c1c(C)cc(C)cc1C)c1ccc(N(C)C)cc1[n+]2-c1ccccc1
InChIInChI=1S/C31H31N2O/c1-20-17-21(2)29(22(3)18-20)30-25-16-15-24(32(4)5)19-27(25)33(23-11-8-7-9-12-23)26-13-10-14-28(34-6)31(26)30/h7-19H,1-6H3/q+1
InChIKeySLKBEUZLTNTRHR-UHFFFAOYSA-N
XLogP6.94
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 56.94
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-3-amine?
The IUPAC name of 8-methoxy-N,N-dimethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-3-amine (CID 138494534) is 8-methoxy-N,N-dimethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-3-amine.
What is the SMILES notation for 8-methoxy-N,N-dimethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-3-amine?
The canonical SMILES for 8-methoxy-N,N-dimethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-3-amine is COc1cccc2c1c(-c1c(C)cc(C)cc1C)c1ccc(N(C)C)cc1[n+]2-c1ccccc1.
What is the InChIKey of 8-methoxy-N,N-dimethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-3-amine?
The InChIKey is SLKBEUZLTNTRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N2O/c1-20-17-21(2)29(22(3)18-20)30-25-16-15-24(32(4)5)19-27(25)33(23-11-8-7-9-12-23)26-13-10-14-28(34-6)31(26)30/h7-19H,1-6H3/q+1.
What are the key properties of 8-methoxy-N,N-dimethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-3-amine?
8-methoxy-N,N-dimethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-3-amine has a molecular weight of 447.60 g/mol, XLogP of 6.94, 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-3-amine is sourced from PubChem (CID 138494534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).