2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxyphenyl)imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide

C27H26BrN5O4 — CID 70360848

IUPAC2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxyphenyl)imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide
SMILESCOc1ccc(-c2n(N=Cc3ccc(N(C)C)cc3)cc[n+]2CC(=O)c2ccc([N+](=O)[O-])cc2)cc1.[Br-]
InChIInChI=1S/C27H26N5O4.BrH/c1-29(2)23-10-4-20(5-11-23)18-28-31-17-16-30(27(31)22-8-14-25(36-3)15-9-22)19-26(33)21-6-12-24(13-7-21)32(34)35;/h4-18H,19H2,1-3H3;1H/q+1;/p-1
InChIKeyIWQCKHGBOMLVAW-UHFFFAOYSA-M
MW564.44 g/mol
LogP1.19
Rot. Bonds9

About 2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxyphenyl)imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide

2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxyphenyl)imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide (PubChem CID 70360848) has the molecular formula C27H26BrN5O4 and a molecular weight of 564.44 g/mol. Its IUPAC name is 2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxyphenyl)imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide.

Molecular Properties

Compound Name2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxyphenyl)imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide
PubChem CID70360848
Molecular FormulaC27H26BrN5O4
Molecular Weight564.44 g/mol
Exact Mass563.12
IUPAC Name2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxyphenyl)imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide
SMILESCOc1ccc(-c2n(N=Cc3ccc(N(C)C)cc3)cc[n+]2CC(=O)c2ccc([N+](=O)[O-])cc2)cc1.[Br-]
InChIInChI=1S/C27H26N5O4.BrH/c1-29(2)23-10-4-20(5-11-23)18-28-31-17-16-30(27(31)22-8-14-25(36-3)15-9-22)19-26(33)21-6-12-24(13-7-21)32(34)35;/h4-18H,19H2,1-3H3;1H/q+1;/p-1
InChIKeyIWQCKHGBOMLVAW-UHFFFAOYSA-M
XLogP1.19
TPSA93.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.44
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-nitrophenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one
CID 54013634
1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-nitrophenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one
CID 88606626
1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methylphenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide
CID 88606460
2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone
CID 54422920
4-[(E)-[2-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
CID 88629455
2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone chloride
CID 46877452
2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
CID 137228570
N-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 909373
2-[(4-methoxyphenyl)methylideneamino]-N-[4-(4-nitrophenyl)selanylphenyl]acetamide
CID 10671960
(4-methoxyphenyl) 4-[[4-(dimethylamino)phenyl]iminomethyl]benzoate
CID 102305273
4-[(E)-(2,3-dimethylimidazol-3-ium-1-yl)iminomethyl]-N,N-dimethylaniline
CID 22167323
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxyphenyl)imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide?
The IUPAC name of 2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxyphenyl)imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide (CID 70360848) is 2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxyphenyl)imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide.
What is the SMILES notation for 2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxyphenyl)imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide?
The canonical SMILES for 2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxyphenyl)imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide is COc1ccc(-c2n(N=Cc3ccc(N(C)C)cc3)cc[n+]2CC(=O)c2ccc([N+](=O)[O-])cc2)cc1.[Br-].
What is the InChIKey of 2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxyphenyl)imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide?
The InChIKey is IWQCKHGBOMLVAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H26N5O4.BrH/c1-29(2)23-10-4-20(5-11-23)18-28-31-17-16-30(27(31)22-8-14-25(36-3)15-9-22)19-26(33)21-6-12-24(13-7-21)32(34)35;/h4-18H,19H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxyphenyl)imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide?
2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxyphenyl)imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide has a molecular weight of 564.44 g/mol, XLogP of 1.19, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxyphenyl)imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide is sourced from PubChem (CID 70360848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).