4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-5-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline

C22H27N6+ — CID 54207494

IUPAC4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-5-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline
SMILESCc1c[n+](N=Cc2ccc(N(C)C)cc2)cn1N=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C22H27N6/c1-18-16-27(23-14-19-6-10-21(11-7-19)25(2)3)17-28(18)24-15-20-8-12-22(13-9-20)26(4)5/h6-17H,1-5H3/q+1
InChIKeyPTODCLXZGRFJBX-UHFFFAOYSA-N
MW375.50 g/mol
LogP2.98
Rot. Bonds6

About 4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-5-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline

4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-5-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline (PubChem CID 54207494) has the molecular formula C22H27N6+ and a molecular weight of 375.50 g/mol. Its IUPAC name is 4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-5-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-5-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline
PubChem CID54207494
Molecular FormulaC22H27N6+
Molecular Weight375.50 g/mol
Exact Mass375.23
IUPAC Name4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-5-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline
SMILESCc1c[n+](N=Cc2ccc(N(C)C)cc2)cn1N=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C22H27N6/c1-18-16-27(23-14-19-6-10-21(11-7-19)25(2)3)17-28(18)24-15-20-8-12-22(13-9-20)26(4)5/h6-17H,1-5H3/q+1
InChIKeyPTODCLXZGRFJBX-UHFFFAOYSA-N
XLogP2.98
TPSA40.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-5-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-5-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline (CID 54207494) is 4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-5-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-5-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-5-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline is Cc1c[n+](N=Cc2ccc(N(C)C)cc2)cn1N=Cc1ccc(N(C)C)cc1.
What is the InChIKey of 4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-5-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline?
The InChIKey is PTODCLXZGRFJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N6/c1-18-16-27(23-14-19-6-10-21(11-7-19)25(2)3)17-28(18)24-15-20-8-12-22(13-9-20)26(4)5/h6-17H,1-5H3/q+1.
What are the key properties of 4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-5-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline?
4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-5-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline has a molecular weight of 375.50 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-5-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline is sourced from PubChem (CID 54207494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).