4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;4-methoxy-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;dichloride

C28H36Cl2N8O — CID 172917726

IUPAC4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;4-methoxy-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;dichloride
SMILESCN(C)c1ccc(/N=N/c2n(C)cc[n+]2C)cc1.COc1ccc(N(C)/N=C/c2cc[n+](C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C15H18N3O.C13H18N5.2ClH/c1-17-10-8-13(9-11-17)12-16-18(2)14-4-6-15(19-3)7-5-14;1-16(2)12-7-5-11(6-8-12)14-15-13-17(3)9-10-18(13)4;;/h4-12H,1-3H3;5-10H,1-4H3;2*1H/q2*+1;;/p-2
InChIKeyIDSUSKIPSNGUGT-UHFFFAOYSA-L
MW571.56 g/mol
LogP-1.67
Rot. Bonds7

About 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;4-methoxy-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;dichloride

4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;4-methoxy-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;dichloride (PubChem CID 172917726) has the molecular formula C28H36Cl2N8O and a molecular weight of 571.56 g/mol. Its IUPAC name is 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;4-methoxy-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;dichloride.

Molecular Properties

Compound Name4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;4-methoxy-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;dichloride
PubChem CID172917726
Molecular FormulaC28H36Cl2N8O
Molecular Weight571.56 g/mol
Exact Mass570.24
IUPAC Name4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;4-methoxy-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;dichloride
SMILESCN(C)c1ccc(/N=N/c2n(C)cc[n+]2C)cc1.COc1ccc(N(C)/N=C/c2cc[n+](C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C15H18N3O.C13H18N5.2ClH/c1-17-10-8-13(9-11-17)12-16-18(2)14-4-6-15(19-3)7-5-14;1-16(2)12-7-5-11(6-8-12)14-15-13-17(3)9-10-18(13)4;;/h4-12H,1-3H3;5-10H,1-4H3;2*1H/q2*+1;;/p-2
InChIKeyIDSUSKIPSNGUGT-UHFFFAOYSA-L
XLogP-1.67
TPSA65.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.56
LogP ≤ 5-1.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;4-methoxy-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;dichloride?
The IUPAC name of 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;4-methoxy-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;dichloride (CID 172917726) is 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;4-methoxy-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;dichloride.
What is the SMILES notation for 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;4-methoxy-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;dichloride?
The canonical SMILES for 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;4-methoxy-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;dichloride is CN(C)c1ccc(/N=N/c2n(C)cc[n+]2C)cc1.COc1ccc(N(C)/N=C/c2cc[n+](C)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;4-methoxy-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;dichloride?
The InChIKey is IDSUSKIPSNGUGT-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H18N3O.C13H18N5.2ClH/c1-17-10-8-13(9-11-17)12-16-18(2)14-4-6-15(19-3)7-5-14;1-16(2)12-7-5-11(6-8-12)14-15-13-17(3)9-10-18(13)4;;/h4-12H,1-3H3;5-10H,1-4H3;2*1H/q2*+1;;/p-2.
What are the key properties of 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;4-methoxy-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;dichloride?
4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;4-methoxy-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;dichloride has a molecular weight of 571.56 g/mol, XLogP of -1.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;4-methoxy-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;dichloride is sourced from PubChem (CID 172917726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).