4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate

C25H32N6O3 — CID 21274024

IUPAC4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate
SMILESCC(C)c1n(/N=C/c2ccc(N(C)C)cc2)cc[n+]1/N=C/c1ccc(N(C)C)cc1.O=C([O-])[O-].[H+]
InChIInChI=1S/C24H31N6.CH2O3/c1-19(2)24-29(25-17-20-7-11-22(12-8-20)27(3)4)15-16-30(24)26-18-21-9-13-23(14-10-21)28(5)6;2-1(3)4/h7-19H,1-6H3;(H2,2,3,4)/q+1;/p-1/b25-17+,26-18+;
InChIKeyMVAORPCIGXKDOU-HVWCHSRPSA-M
MW464.57 g/mol
LogP1.46
Rot. Bonds7

About 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate

4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate (PubChem CID 21274024) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate.

Molecular Properties

Compound Name4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate
PubChem CID21274024
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Name4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate
SMILESCC(C)c1n(/N=C/c2ccc(N(C)C)cc2)cc[n+]1/N=C/c1ccc(N(C)C)cc1.O=C([O-])[O-].[H+]
InChIInChI=1S/C24H31N6.CH2O3/c1-19(2)24-29(25-17-20-7-11-22(12-8-20)27(3)4)15-16-30(24)26-18-21-9-13-23(14-10-21)28(5)6;2-1(3)4/h7-19H,1-6H3;(H2,2,3,4)/q+1;/p-1/b25-17+,26-18+;
InChIKeyMVAORPCIGXKDOU-HVWCHSRPSA-M
XLogP1.46
TPSA103.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate
CID 88631609
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]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate
CID 21274030
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)-(2,3-dimethylimidazol-3-ium-1-yl)iminomethyl]-N,N-dimethylaniline
CID 22167323
4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline
CID 21274031
4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
CID 88629359
1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide
CID 88629104
N-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]benzenecarboximidoyl chloride
CID 173387150
3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-amine chloride
CID 88629276
4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-5-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline
CID 54207494

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate?
The IUPAC name of 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate (CID 21274024) is 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate.
What is the SMILES notation for 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate?
The canonical SMILES for 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate is CC(C)c1n(/N=C/c2ccc(N(C)C)cc2)cc[n+]1/N=C/c1ccc(N(C)C)cc1.O=C([O-])[O-].[H+].
What is the InChIKey of 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate?
The InChIKey is MVAORPCIGXKDOU-HVWCHSRPSA-M. The full InChI is InChI=1S/C24H31N6.CH2O3/c1-19(2)24-29(25-17-20-7-11-22(12-8-20)27(3)4)15-16-30(24)26-18-21-9-13-23(14-10-21)28(5)6;2-1(3)4/h7-19H,1-6H3;(H2,2,3,4)/q+1;/p-1/b25-17+,26-18+;.
What are the key properties of 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate?
4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate has a molecular weight of 464.57 g/mol, XLogP of 1.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate is sourced from PubChem (CID 21274024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).