bis(N-[(1,2-dimethylpyridin-1-ium-4-yl)methylideneamino]-N-methylaniline);sulfate

C30H36N6O4S — CID 57358513

IUPACbis(N-[(1,2-dimethylpyridin-1-ium-4-yl)methylideneamino]-N-methylaniline);sulfate
SMILESCc1cc(C=NN(C)c2ccccc2)cc[n+]1C.Cc1cc(C=NN(C)c2ccccc2)cc[n+]1C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C15H18N3.H2O4S/c2*1-13-11-14(9-10-17(13)2)12-16-18(3)15-7-5-4-6-8-15;1-5(2,3)4/h2*4-12H,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyWPWSHSMNNPCBQL-UHFFFAOYSA-L
MW576.72 g/mol
LogP3.24
Rot. Bonds6

About bis(N-[(1,2-dimethylpyridin-1-ium-4-yl)methylideneamino]-N-methylaniline);sulfate

bis(N-[(1,2-dimethylpyridin-1-ium-4-yl)methylideneamino]-N-methylaniline);sulfate (PubChem CID 57358513) has the molecular formula C30H36N6O4S and a molecular weight of 576.72 g/mol. Its IUPAC name is bis(N-[(1,2-dimethylpyridin-1-ium-4-yl)methylideneamino]-N-methylaniline);sulfate.

Molecular Properties

Compound Namebis(N-[(1,2-dimethylpyridin-1-ium-4-yl)methylideneamino]-N-methylaniline);sulfate
PubChem CID57358513
Molecular FormulaC30H36N6O4S
Molecular Weight576.72 g/mol
Exact Mass576.25
IUPAC Namebis(N-[(1,2-dimethylpyridin-1-ium-4-yl)methylideneamino]-N-methylaniline);sulfate
SMILESCc1cc(C=NN(C)c2ccccc2)cc[n+]1C.Cc1cc(C=NN(C)c2ccccc2)cc[n+]1C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C15H18N3.H2O4S/c2*1-13-11-14(9-10-17(13)2)12-16-18(3)15-7-5-4-6-8-15;1-5(2,3)4/h2*4-12H,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyWPWSHSMNNPCBQL-UHFFFAOYSA-L
XLogP3.24
TPSA119.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.72
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(N-[(1,2-dimethylpyridin-1-ium-4-yl)methylideneamino]-N-methylaniline);sulfate?
The IUPAC name of bis(N-[(1,2-dimethylpyridin-1-ium-4-yl)methylideneamino]-N-methylaniline);sulfate (CID 57358513) is bis(N-[(1,2-dimethylpyridin-1-ium-4-yl)methylideneamino]-N-methylaniline);sulfate.
What is the SMILES notation for bis(N-[(1,2-dimethylpyridin-1-ium-4-yl)methylideneamino]-N-methylaniline);sulfate?
The canonical SMILES for bis(N-[(1,2-dimethylpyridin-1-ium-4-yl)methylideneamino]-N-methylaniline);sulfate is Cc1cc(C=NN(C)c2ccccc2)cc[n+]1C.Cc1cc(C=NN(C)c2ccccc2)cc[n+]1C.O=S(=O)([O-])[O-].
What is the InChIKey of bis(N-[(1,2-dimethylpyridin-1-ium-4-yl)methylideneamino]-N-methylaniline);sulfate?
The InChIKey is WPWSHSMNNPCBQL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H18N3.H2O4S/c2*1-13-11-14(9-10-17(13)2)12-16-18(3)15-7-5-4-6-8-15;1-5(2,3)4/h2*4-12H,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(N-[(1,2-dimethylpyridin-1-ium-4-yl)methylideneamino]-N-methylaniline);sulfate?
bis(N-[(1,2-dimethylpyridin-1-ium-4-yl)methylideneamino]-N-methylaniline);sulfate has a molecular weight of 576.72 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[(1,2-dimethylpyridin-1-ium-4-yl)methylideneamino]-N-methylaniline);sulfate is sourced from PubChem (CID 57358513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).