N-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine

C21H23N4+ — CID 54169168

IUPACN-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine
SMILESCCCCc1n(N=Cc2ccccc2)cc[n+]1N=Cc1ccccc1
InChIInChI=1S/C21H23N4/c1-2-3-14-21-24(22-17-19-10-6-4-7-11-19)15-16-25(21)23-18-20-12-8-5-9-13-20/h4-13,15-18H,2-3,14H2,1H3/q+1
InChIKeyOTULKXINTCPKLW-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.88
Rot. Bonds7

About N-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine

N-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine (PubChem CID 54169168) has the molecular formula C21H23N4+ and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine.

Molecular Properties

Compound NameN-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine
PubChem CID54169168
Molecular FormulaC21H23N4+
Molecular Weight331.44 g/mol
Exact Mass331.19
IUPAC NameN-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine
SMILESCCCCc1n(N=Cc2ccccc2)cc[n+]1N=Cc1ccccc1
InChIInChI=1S/C21H23N4/c1-2-3-14-21-24(22-17-19-10-6-4-7-11-19)15-16-25(21)23-18-20-12-8-5-9-13-20/h4-13,15-18H,2-3,14H2,1H3/q+1
InChIKeyOTULKXINTCPKLW-UHFFFAOYSA-N
XLogP3.88
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
CID 173396563
(E)-N-[3-[(E)-benzylideneamino]-2-methylsulfanylimidazol-3-ium-1-yl]-1-phenylmethanimine tetrafluoroborate
CID 22167374
N-[2-ethyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-morpholin-4-ylphenyl)methanimine chloride
CID 70391158
(E)-N-(2,3-dimethylimidazol-3-ium-1-yl)-1-phenylmethanimine
CID 22167387
4-[(E)-[2-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
CID 88629455
N-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]benzenecarboximidoyl chloride
CID 173387150
4-[(Z)-[3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline
CID 57120641
N-[3-(benzylideneamino)imidazol-3-ium-1-yl]-1-phenylmethanimine
CID 54336771
N-[2-methyl-3-[(4-pyrrolidin-1-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-pyrrolidin-1-ylphenyl)methanimine chloride
CID 70391152
3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-amine chloride
CID 88629276
(Z)-1-phenyl-N-pyrrol-1-ylmethanimine
CID 5374198
N-(benzylideneamino)butan-1-amine
CID 173252252

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine?
The IUPAC name of N-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine (CID 54169168) is N-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine.
What is the SMILES notation for N-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine?
The canonical SMILES for N-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine is CCCCc1n(N=Cc2ccccc2)cc[n+]1N=Cc1ccccc1.
What is the InChIKey of N-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine?
The InChIKey is OTULKXINTCPKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N4/c1-2-3-14-21-24(22-17-19-10-6-4-7-11-19)15-16-25(21)23-18-20-12-8-5-9-13-20/h4-13,15-18H,2-3,14H2,1H3/q+1.
What are the key properties of N-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine?
N-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine has a molecular weight of 331.44 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine is sourced from PubChem (CID 54169168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).