[(1E)-2-[2-[(2Z,4Z)-7-amino-3-methanimidoyl-6-methylideneocta-2,4,7-trien-2-yl]-1-methylimidazol-4-yl]buta-1,3-dienyl]-(difluoromethyl)-dimethylazanium

C21H28F2N5+ — CID 165128698

IUPAC[(1E)-2-[2-[(2Z,4Z)-7-amino-3-methanimidoyl-6-methylideneocta-2,4,7-trien-2-yl]-1-methylimidazol-4-yl]buta-1,3-dienyl]-(difluoromethyl)-dimethylazanium
SMILES[H]/N=C/C(/C=C\C(=C)C(=C)N)=C(/C)c1nc(/C(C=C)=C/[N+](C)(C)C(F)F)cn1C
InChIInChI=1S/C21H28F2N5/c1-8-17(13-28(6,7)21(22)23)19-12-27(5)20(26-19)15(3)18(11-24)10-9-14(2)16(4)25/h8-13,21,24H,1-2,4,25H2,3,5-7H3/q+1/b10-9-,17-13+,18-15-,24-11+
InChIKeyZLITVENATXOKSP-BNSYBIAYSA-N
MW388.49 g/mol
LogP4.25
Rot. Bonds9

About [(1E)-2-[2-[(2Z,4Z)-7-amino-3-methanimidoyl-6-methylideneocta-2,4,7-trien-2-yl]-1-methylimidazol-4-yl]buta-1,3-dienyl]-(difluoromethyl)-dimethylazanium

[(1E)-2-[2-[(2Z,4Z)-7-amino-3-methanimidoyl-6-methylideneocta-2,4,7-trien-2-yl]-1-methylimidazol-4-yl]buta-1,3-dienyl]-(difluoromethyl)-dimethylazanium (PubChem CID 165128698) has the molecular formula C21H28F2N5+ and a molecular weight of 388.49 g/mol. Its IUPAC name is [(1E)-2-[2-[(2Z,4Z)-7-amino-3-methanimidoyl-6-methylideneocta-2,4,7-trien-2-yl]-1-methylimidazol-4-yl]buta-1,3-dienyl]-(difluoromethyl)-dimethylazanium.

Molecular Properties

Compound Name[(1E)-2-[2-[(2Z,4Z)-7-amino-3-methanimidoyl-6-methylideneocta-2,4,7-trien-2-yl]-1-methylimidazol-4-yl]buta-1,3-dienyl]-(difluoromethyl)-dimethylazanium
PubChem CID165128698
Molecular FormulaC21H28F2N5+
Molecular Weight388.49 g/mol
Exact Mass388.23
IUPAC Name[(1E)-2-[2-[(2Z,4Z)-7-amino-3-methanimidoyl-6-methylideneocta-2,4,7-trien-2-yl]-1-methylimidazol-4-yl]buta-1,3-dienyl]-(difluoromethyl)-dimethylazanium
SMILES[H]/N=C/C(/C=C\C(=C)C(=C)N)=C(/C)c1nc(/C(C=C)=C/[N+](C)(C)C(F)F)cn1C
InChIInChI=1S/C21H28F2N5/c1-8-17(13-28(6,7)21(22)23)19-12-27(5)20(26-19)15(3)18(11-24)10-9-14(2)16(4)25/h8-13,21,24H,1-2,4,25H2,3,5-7H3/q+1/b10-9-,17-13+,18-15-,24-11+
InChIKeyZLITVENATXOKSP-BNSYBIAYSA-N
XLogP4.25
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1E)-2-[2-[(2Z,4Z)-7-amino-3-methanimidoyl-6-methylideneocta-2,4,7-trien-2-yl]-1-methylimidazol-4-yl]buta-1,3-dienyl]-(difluoromethyl)-dimethylazanium?
The IUPAC name of [(1E)-2-[2-[(2Z,4Z)-7-amino-3-methanimidoyl-6-methylideneocta-2,4,7-trien-2-yl]-1-methylimidazol-4-yl]buta-1,3-dienyl]-(difluoromethyl)-dimethylazanium (CID 165128698) is [(1E)-2-[2-[(2Z,4Z)-7-amino-3-methanimidoyl-6-methylideneocta-2,4,7-trien-2-yl]-1-methylimidazol-4-yl]buta-1,3-dienyl]-(difluoromethyl)-dimethylazanium.
What is the SMILES notation for [(1E)-2-[2-[(2Z,4Z)-7-amino-3-methanimidoyl-6-methylideneocta-2,4,7-trien-2-yl]-1-methylimidazol-4-yl]buta-1,3-dienyl]-(difluoromethyl)-dimethylazanium?
The canonical SMILES for [(1E)-2-[2-[(2Z,4Z)-7-amino-3-methanimidoyl-6-methylideneocta-2,4,7-trien-2-yl]-1-methylimidazol-4-yl]buta-1,3-dienyl]-(difluoromethyl)-dimethylazanium is [H]/N=C/C(/C=C\C(=C)C(=C)N)=C(/C)c1nc(/C(C=C)=C/[N+](C)(C)C(F)F)cn1C.
What is the InChIKey of [(1E)-2-[2-[(2Z,4Z)-7-amino-3-methanimidoyl-6-methylideneocta-2,4,7-trien-2-yl]-1-methylimidazol-4-yl]buta-1,3-dienyl]-(difluoromethyl)-dimethylazanium?
The InChIKey is ZLITVENATXOKSP-BNSYBIAYSA-N. The full InChI is InChI=1S/C21H28F2N5/c1-8-17(13-28(6,7)21(22)23)19-12-27(5)20(26-19)15(3)18(11-24)10-9-14(2)16(4)25/h8-13,21,24H,1-2,4,25H2,3,5-7H3/q+1/b10-9-,17-13+,18-15-,24-11+.
What are the key properties of [(1E)-2-[2-[(2Z,4Z)-7-amino-3-methanimidoyl-6-methylideneocta-2,4,7-trien-2-yl]-1-methylimidazol-4-yl]buta-1,3-dienyl]-(difluoromethyl)-dimethylazanium?
[(1E)-2-[2-[(2Z,4Z)-7-amino-3-methanimidoyl-6-methylideneocta-2,4,7-trien-2-yl]-1-methylimidazol-4-yl]buta-1,3-dienyl]-(difluoromethyl)-dimethylazanium has a molecular weight of 388.49 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-2-[2-[(2Z,4Z)-7-amino-3-methanimidoyl-6-methylideneocta-2,4,7-trien-2-yl]-1-methylimidazol-4-yl]buta-1,3-dienyl]-(difluoromethyl)-dimethylazanium is sourced from PubChem (CID 165128698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).