4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate

C27H35N7O2 — CID 88631609

IUPAC4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate
SMILESCC(=O)[O-].CN(C)C=Cc1n(N=Cc2ccc(N(C)C)cc2)cc[n+]1N=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C25H32N7.C2H4O2/c1-28(2)16-15-25-31(26-19-21-7-11-23(12-8-21)29(3)4)17-18-32(25)27-20-22-9-13-24(14-10-22)30(5)6;1-2(3)4/h7-20H,1-6H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyJNDOGHAZKGCERY-UHFFFAOYSA-M
MW489.62 g/mol
LogP1.96
Rot. Bonds8

About 4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate

4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate (PubChem CID 88631609) has the molecular formula C27H35N7O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate.

Molecular Properties

Compound Name4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate
PubChem CID88631609
Molecular FormulaC27H35N7O2
Molecular Weight489.62 g/mol
Exact Mass489.29
IUPAC Name4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate
SMILESCC(=O)[O-].CN(C)C=Cc1n(N=Cc2ccc(N(C)C)cc2)cc[n+]1N=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C25H32N7.C2H4O2/c1-28(2)16-15-25-31(26-19-21-7-11-23(12-8-21)29(3)4)17-18-32(25)27-20-22-9-13-24(14-10-22)30(5)6;1-2(3)4/h7-20H,1-6H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyJNDOGHAZKGCERY-UHFFFAOYSA-M
XLogP1.96
TPSA83.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-[3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline
CID 57120641
4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate
CID 21274024
4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
CID 173396563
4-[(E)-[2-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
CID 88629455
4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate
CID 21274030
4-[(E)-(2,3-dimethylimidazol-3-ium-1-yl)iminomethyl]-N,N-dimethylaniline
CID 22167323
4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-5-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline
CID 54207494
3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-amine chloride
CID 88629276
4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline
CID 21274031
1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide
CID 88629104
4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
CID 88629359
N-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]benzenecarboximidoyl chloride
CID 173387150

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate?
The IUPAC name of 4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate (CID 88631609) is 4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate.
What is the SMILES notation for 4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate?
The canonical SMILES for 4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate is CC(=O)[O-].CN(C)C=Cc1n(N=Cc2ccc(N(C)C)cc2)cc[n+]1N=Cc1ccc(N(C)C)cc1.
What is the InChIKey of 4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate?
The InChIKey is JNDOGHAZKGCERY-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H32N7.C2H4O2/c1-28(2)16-15-25-31(26-19-21-7-11-23(12-8-21)29(3)4)17-18-32(25)27-20-22-9-13-24(14-10-22)30(5)6;1-2(3)4/h7-20H,1-6H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate?
4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate has a molecular weight of 489.62 g/mol, XLogP of 1.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate is sourced from PubChem (CID 88631609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).