1-methoxy-3-N,3-N,6-N,6-N-tetramethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-3,6-diamine

C33H36N3O+ — CID 142547319

IUPAC1-methoxy-3-N,3-N,6-N,6-N-tetramethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-3,6-diamine
SMILESCOc1cc(N(C)C)cc2c1c(-c1c(C)cc(C)cc1C)c1ccc(N(C)C)cc1[n+]2-c1ccccc1
InChIInChI=1S/C33H36N3O/c1-21-16-22(2)31(23(3)17-21)32-27-15-14-25(34(4)5)18-28(27)36(24-12-10-9-11-13-24)29-19-26(35(6)7)20-30(37-8)33(29)32/h9-20H,1-8H3/q+1
InChIKeyLNONHWFRLQJZDO-UHFFFAOYSA-N
MW490.67 g/mol
LogP7.00
Rot. Bonds5

About 1-methoxy-3-N,3-N,6-N,6-N-tetramethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-3,6-diamine

1-methoxy-3-N,3-N,6-N,6-N-tetramethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-3,6-diamine (PubChem CID 142547319) has the molecular formula C33H36N3O+ and a molecular weight of 490.67 g/mol. Its IUPAC name is 1-methoxy-3-N,3-N,6-N,6-N-tetramethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-3,6-diamine.

Molecular Properties

Compound Name1-methoxy-3-N,3-N,6-N,6-N-tetramethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-3,6-diamine
PubChem CID142547319
Molecular FormulaC33H36N3O+
Molecular Weight490.67 g/mol
Exact Mass490.29
IUPAC Name1-methoxy-3-N,3-N,6-N,6-N-tetramethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-3,6-diamine
SMILESCOc1cc(N(C)C)cc2c1c(-c1c(C)cc(C)cc1C)c1ccc(N(C)C)cc1[n+]2-c1ccccc1
InChIInChI=1S/C33H36N3O/c1-21-16-22(2)31(23(3)17-21)32-27-15-14-25(34(4)5)18-28(27)36(24-12-10-9-11-13-24)29-19-26(35(6)7)20-30(37-8)33(29)32/h9-20H,1-8H3/q+1
InChIKeyLNONHWFRLQJZDO-UHFFFAOYSA-N
XLogP7.00
TPSA19.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 57.00
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-methoxy-3-N,3-N,6-N,6-N-tetramethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-3,6-diamine?
The IUPAC name of 1-methoxy-3-N,3-N,6-N,6-N-tetramethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-3,6-diamine (CID 142547319) is 1-methoxy-3-N,3-N,6-N,6-N-tetramethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-3,6-diamine.
What is the SMILES notation for 1-methoxy-3-N,3-N,6-N,6-N-tetramethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-3,6-diamine?
The canonical SMILES for 1-methoxy-3-N,3-N,6-N,6-N-tetramethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-3,6-diamine is COc1cc(N(C)C)cc2c1c(-c1c(C)cc(C)cc1C)c1ccc(N(C)C)cc1[n+]2-c1ccccc1.
What is the InChIKey of 1-methoxy-3-N,3-N,6-N,6-N-tetramethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-3,6-diamine?
The InChIKey is LNONHWFRLQJZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N3O/c1-21-16-22(2)31(23(3)17-21)32-27-15-14-25(34(4)5)18-28(27)36(24-12-10-9-11-13-24)29-19-26(35(6)7)20-30(37-8)33(29)32/h9-20H,1-8H3/q+1.
What are the key properties of 1-methoxy-3-N,3-N,6-N,6-N-tetramethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-3,6-diamine?
1-methoxy-3-N,3-N,6-N,6-N-tetramethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-3,6-diamine has a molecular weight of 490.67 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-N,3-N,6-N,6-N-tetramethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-3,6-diamine is sourced from PubChem (CID 142547319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).