N'-[(2E,5E,7Z)-5-fluoro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9,9-dimethyl-3-propyldeca-2,5,7-trienyl]ethanimidamide

C24H37FN2 — CID 138663518

IUPACN'-[(2E,5E,7Z)-5-fluoro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9,9-dimethyl-3-propyldeca-2,5,7-trienyl]ethanimidamide
SMILESC=C/C=C(\C=C/C)C(/C/N=C(\C)N)=C(/CCC)C/C(F)=C\C=C/C(C)(C)C
InChIInChI=1S/C24H37FN2/c1-8-12-20(13-9-2)23(18-27-19(4)26)21(14-10-3)17-22(25)15-11-16-24(5,6)7/h8-9,11-13,15-16H,1,10,14,17-18H2,2-7H3,(H2,26,27)/b13-9-,16-11-,20-12+,22-15+,23-21-
InChIKeyFYWOHRUDHCTLJQ-MZCKAKFYSA-N
MW372.57 g/mol
LogP6.99
Rot. Bonds10

About N'-[(2E,5E,7Z)-5-fluoro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9,9-dimethyl-3-propyldeca-2,5,7-trienyl]ethanimidamide

N'-[(2E,5E,7Z)-5-fluoro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9,9-dimethyl-3-propyldeca-2,5,7-trienyl]ethanimidamide (PubChem CID 138663518) has the molecular formula C24H37FN2 and a molecular weight of 372.57 g/mol. Its IUPAC name is N'-[(2E,5E,7Z)-5-fluoro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9,9-dimethyl-3-propyldeca-2,5,7-trienyl]ethanimidamide.

Molecular Properties

Compound NameN'-[(2E,5E,7Z)-5-fluoro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9,9-dimethyl-3-propyldeca-2,5,7-trienyl]ethanimidamide
PubChem CID138663518
Molecular FormulaC24H37FN2
Molecular Weight372.57 g/mol
Exact Mass372.29
IUPAC NameN'-[(2E,5E,7Z)-5-fluoro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9,9-dimethyl-3-propyldeca-2,5,7-trienyl]ethanimidamide
SMILESC=C/C=C(\C=C/C)C(/C/N=C(\C)N)=C(/CCC)C/C(F)=C\C=C/C(C)(C)C
InChIInChI=1S/C24H37FN2/c1-8-12-20(13-9-2)23(18-27-19(4)26)21(14-10-3)17-22(25)15-11-16-24(5,6)7/h8-9,11-13,15-16H,1,10,14,17-18H2,2-7H3,(H2,26,27)/b13-9-,16-11-,20-12+,22-15+,23-21-
InChIKeyFYWOHRUDHCTLJQ-MZCKAKFYSA-N
XLogP6.99
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.57
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2E,5E,7Z)-5-fluoro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9,9-dimethyl-3-propyldeca-2,5,7-trienyl]ethanimidamide?
The IUPAC name of N'-[(2E,5E,7Z)-5-fluoro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9,9-dimethyl-3-propyldeca-2,5,7-trienyl]ethanimidamide (CID 138663518) is N'-[(2E,5E,7Z)-5-fluoro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9,9-dimethyl-3-propyldeca-2,5,7-trienyl]ethanimidamide.
What is the SMILES notation for N'-[(2E,5E,7Z)-5-fluoro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9,9-dimethyl-3-propyldeca-2,5,7-trienyl]ethanimidamide?
The canonical SMILES for N'-[(2E,5E,7Z)-5-fluoro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9,9-dimethyl-3-propyldeca-2,5,7-trienyl]ethanimidamide is C=C/C=C(\C=C/C)C(/C/N=C(\C)N)=C(/CCC)C/C(F)=C\C=C/C(C)(C)C.
What is the InChIKey of N'-[(2E,5E,7Z)-5-fluoro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9,9-dimethyl-3-propyldeca-2,5,7-trienyl]ethanimidamide?
The InChIKey is FYWOHRUDHCTLJQ-MZCKAKFYSA-N. The full InChI is InChI=1S/C24H37FN2/c1-8-12-20(13-9-2)23(18-27-19(4)26)21(14-10-3)17-22(25)15-11-16-24(5,6)7/h8-9,11-13,15-16H,1,10,14,17-18H2,2-7H3,(H2,26,27)/b13-9-,16-11-,20-12+,22-15+,23-21-.
What are the key properties of N'-[(2E,5E,7Z)-5-fluoro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9,9-dimethyl-3-propyldeca-2,5,7-trienyl]ethanimidamide?
N'-[(2E,5E,7Z)-5-fluoro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9,9-dimethyl-3-propyldeca-2,5,7-trienyl]ethanimidamide has a molecular weight of 372.57 g/mol, XLogP of 6.99, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2E,5E,7Z)-5-fluoro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9,9-dimethyl-3-propyldeca-2,5,7-trienyl]ethanimidamide is sourced from PubChem (CID 138663518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).