4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride

C23H29ClN6 — CID 173396563

IUPAC4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
SMILESCCc1n(/N=C/c2ccc(N(C)C)cc2)cc[n+]1/N=C/c1ccc(N(C)C)cc1.[Cl-]
InChIInChI=1S/C23H29N6.ClH/c1-6-23-28(24-17-19-7-11-21(12-8-19)26(2)3)15-16-29(23)25-18-20-9-13-22(14-10-20)27(4)5;/h7-18H,6H2,1-5H3;1H/q+1;/p-1/b24-17+,25-18+;
InChIKeyCYVCRZKOCKUGJY-LHSVSCCHSA-M
MW424.98 g/mol
LogP0.24
Rot. Bonds7

About 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride

4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride (PubChem CID 173396563) has the molecular formula C23H29ClN6 and a molecular weight of 424.98 g/mol. Its IUPAC name is 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride.

Molecular Properties

Compound Name4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
PubChem CID173396563
Molecular FormulaC23H29ClN6
Molecular Weight424.98 g/mol
Exact Mass424.21
IUPAC Name4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
SMILESCCc1n(/N=C/c2ccc(N(C)C)cc2)cc[n+]1/N=C/c1ccc(N(C)C)cc1.[Cl-]
InChIInChI=1S/C23H29N6.ClH/c1-6-23-28(24-17-19-7-11-21(12-8-19)26(2)3)15-16-29(23)25-18-20-9-13-22(14-10-20)27(4)5;/h7-18H,6H2,1-5H3;1H/q+1;/p-1/b24-17+,25-18+;
InChIKeyCYVCRZKOCKUGJY-LHSVSCCHSA-M
XLogP0.24
TPSA40.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.98
LogP ≤ 50.24
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-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride?
The IUPAC name of 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride (CID 173396563) is 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride.
What is the SMILES notation for 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride?
The canonical SMILES for 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride is CCc1n(/N=C/c2ccc(N(C)C)cc2)cc[n+]1/N=C/c1ccc(N(C)C)cc1.[Cl-].
What is the InChIKey of 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride?
The InChIKey is CYVCRZKOCKUGJY-LHSVSCCHSA-M. The full InChI is InChI=1S/C23H29N6.ClH/c1-6-23-28(24-17-19-7-11-21(12-8-19)26(2)3)15-16-29(23)25-18-20-9-13-22(14-10-20)27(4)5;/h7-18H,6H2,1-5H3;1H/q+1;/p-1/b24-17+,25-18+;.
What are the key properties of 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride?
4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride has a molecular weight of 424.98 g/mol, XLogP of 0.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride is sourced from PubChem (CID 173396563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).