N-[(10-methylacridin-10-ium-9-yl)methylideneamino]-N-phenylaniline;methyl sulfate

C28H25N3O4S — CID 158938695

IUPACN-[(10-methylacridin-10-ium-9-yl)methylideneamino]-N-phenylaniline;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[n+]1c2ccccc2c(C=NN(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C27H22N3.CH4O4S/c1-29-26-18-10-8-16-23(26)25(24-17-9-11-19-27(24)29)20-28-30(21-12-4-2-5-13-21)22-14-6-3-7-15-22;1-5-6(2,3)4/h2-20H,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyJJYYUICNBXDBCI-UHFFFAOYSA-M
MW499.59 g/mol
LogP5.08
Rot. Bonds5

About N-[(10-methylacridin-10-ium-9-yl)methylideneamino]-N-phenylaniline;methyl sulfate

N-[(10-methylacridin-10-ium-9-yl)methylideneamino]-N-phenylaniline;methyl sulfate (PubChem CID 158938695) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is N-[(10-methylacridin-10-ium-9-yl)methylideneamino]-N-phenylaniline;methyl sulfate.

Molecular Properties

Compound NameN-[(10-methylacridin-10-ium-9-yl)methylideneamino]-N-phenylaniline;methyl sulfate
PubChem CID158938695
Molecular FormulaC28H25N3O4S
Molecular Weight499.59 g/mol
Exact Mass499.16
IUPAC NameN-[(10-methylacridin-10-ium-9-yl)methylideneamino]-N-phenylaniline;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[n+]1c2ccccc2c(C=NN(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C27H22N3.CH4O4S/c1-29-26-18-10-8-16-23(26)25(24-17-9-11-19-27(24)29)20-28-30(21-12-4-2-5-13-21)22-14-6-3-7-15-22;1-5-6(2,3)4/h2-20H,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyJJYYUICNBXDBCI-UHFFFAOYSA-M
XLogP5.08
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[(E)-(10-methylacridin-10-ium-9-yl)methylideneamino]aniline
CID 58766161
methyl 10-methylacridin-10-ium-9-carboxylate;methyl sulfate
CID 12813998
N-[[10-[(E)-(diphenylhydrazinylidene)methyl]phenanthren-9-yl]methylideneamino]-N-phenylaniline
CID 172940453
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-N-phenylaniline
CID 135758920
methyl 4-[(diphenylhydrazinylidene)methyl]benzoate
CID 5187336
1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine;methyl sulfate
CID 10620539
diphenylphosphanium;methyl sulfate
CID 158280708
N-phenyl-N-(pyren-4-ylmethylideneamino)aniline
CID 59963659
N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-N-phenylaniline
CID 6050776
N-[(5-methylfuran-2-yl)methylideneamino]-N-phenylaniline
CID 4652420
2-methylisoquinolin-2-ium;methyl sulfate
CID 14342264
N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate
CID 87611479

Frequently Asked Questions

What is the IUPAC name of N-[(10-methylacridin-10-ium-9-yl)methylideneamino]-N-phenylaniline;methyl sulfate?
The IUPAC name of N-[(10-methylacridin-10-ium-9-yl)methylideneamino]-N-phenylaniline;methyl sulfate (CID 158938695) is N-[(10-methylacridin-10-ium-9-yl)methylideneamino]-N-phenylaniline;methyl sulfate.
What is the SMILES notation for N-[(10-methylacridin-10-ium-9-yl)methylideneamino]-N-phenylaniline;methyl sulfate?
The canonical SMILES for N-[(10-methylacridin-10-ium-9-yl)methylideneamino]-N-phenylaniline;methyl sulfate is COS(=O)(=O)[O-].C[n+]1c2ccccc2c(C=NN(c2ccccc2)c2ccccc2)c2ccccc21.
What is the InChIKey of N-[(10-methylacridin-10-ium-9-yl)methylideneamino]-N-phenylaniline;methyl sulfate?
The InChIKey is JJYYUICNBXDBCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H22N3.CH4O4S/c1-29-26-18-10-8-16-23(26)25(24-17-9-11-19-27(24)29)20-28-30(21-12-4-2-5-13-21)22-14-6-3-7-15-22;1-5-6(2,3)4/h2-20H,1H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of N-[(10-methylacridin-10-ium-9-yl)methylideneamino]-N-phenylaniline;methyl sulfate?
N-[(10-methylacridin-10-ium-9-yl)methylideneamino]-N-phenylaniline;methyl sulfate has a molecular weight of 499.59 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(10-methylacridin-10-ium-9-yl)methylideneamino]-N-phenylaniline;methyl sulfate is sourced from PubChem (CID 158938695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).