4-chloro-N-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate

C17H18ClN3O — CID 13104091

IUPAC4-chloro-N-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate
SMILESC[N+](C)(C)/N=C(/N=C(\[O-])c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H18ClN3O/c1-21(2,3)20-16(13-7-5-4-6-8-13)19-17(22)14-9-11-15(18)12-10-14/h4-12H,1-3H3
InChIKeyVBODNIFIMJIBHH-UHFFFAOYSA-N
MW315.80 g/mol
LogP2.51
Rot. Bonds3

About 4-chloro-N-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate

4-chloro-N-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate (PubChem CID 13104091) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is 4-chloro-N-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate.

Molecular Properties

Compound Name4-chloro-N-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate
PubChem CID13104091
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name4-chloro-N-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate
SMILESC[N+](C)(C)/N=C(/N=C(\[O-])c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H18ClN3O/c1-21(2,3)20-16(13-7-5-4-6-8-13)19-17(22)14-9-11-15(18)12-10-14/h4-12H,1-3H3
InChIKeyVBODNIFIMJIBHH-UHFFFAOYSA-N
XLogP2.51
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate?
The IUPAC name of 4-chloro-N-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate (CID 13104091) is 4-chloro-N-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate.
What is the SMILES notation for 4-chloro-N-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate?
The canonical SMILES for 4-chloro-N-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate is C[N+](C)(C)/N=C(/N=C(\[O-])c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 4-chloro-N-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate?
The InChIKey is VBODNIFIMJIBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O/c1-21(2,3)20-16(13-7-5-4-6-8-13)19-17(22)14-9-11-15(18)12-10-14/h4-12H,1-3H3.
What are the key properties of 4-chloro-N-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate?
4-chloro-N-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate has a molecular weight of 315.80 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate is sourced from PubChem (CID 13104091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).