(E)-2-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-N'-octadecylbut-2-enimidamide

C29H51FN2 — CID 137414430

IUPAC(E)-2-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-N'-octadecylbut-2-enimidamide
SMILESC/C=C(C1=CCCC(F)=C1C)/C(N)=N/CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C29H51FN2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32-29(31)26(5-2)27-22-21-23-28(30)25(27)3/h5,22H,4,6-21,23-24H2,1-3H3,(H2,31,32)/b26-5+
InChIKeyNNCAOOJHKXYIBD-MBAGFTIUSA-N
MW446.74 g/mol
LogP9.52
Rot. Bonds19

About (E)-2-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-N'-octadecylbut-2-enimidamide

(E)-2-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-N'-octadecylbut-2-enimidamide (PubChem CID 137414430) has the molecular formula C29H51FN2 and a molecular weight of 446.74 g/mol. Its IUPAC name is (E)-2-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-N'-octadecylbut-2-enimidamide.

Molecular Properties

Compound Name(E)-2-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-N'-octadecylbut-2-enimidamide
PubChem CID137414430
Molecular FormulaC29H51FN2
Molecular Weight446.74 g/mol
Exact Mass446.40
IUPAC Name(E)-2-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-N'-octadecylbut-2-enimidamide
SMILESC/C=C(C1=CCCC(F)=C1C)/C(N)=N/CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C29H51FN2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32-29(31)26(5-2)27-22-21-23-28(30)25(27)3/h5,22H,4,6-21,23-24H2,1-3H3,(H2,31,32)/b26-5+
InChIKeyNNCAOOJHKXYIBD-MBAGFTIUSA-N
XLogP9.52
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.74
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2,5,6-trimethylcyclonona-1,3,4,6,7-pentaen-1-yl)methyl]octadecanimidamide
CID 123384229
(6Z)-5-[(5Z)-5,7-dimethylocta-3,5,7-trien-4-yl]-6-(2-methylbut-2-enylidene)-2,3-dihydroazepin-7-amine
CID 123413789
(5Z)-5-[(E)-9-amino-3-methylnon-2-enylidene]-6-methylidene-3-pentylpyridin-2-amine
CID 155275332
ethane;(2E,4E,6Z)-2,6,8-trimethyl-5-methylidene-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-N'-pentylnona-2,6,8-trienimidamide
CID 178171576
4-cyclohexa-1,3-dien-1-yl-N'-methylcyclohexa-1,3-diene-1-carboximidamide
CID 142353032
(2E,4E,6Z)-2,6,8-trimethyl-5-methylidene-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-N'-pentylnona-2,6,8-trienimidamide
CID 178171577

Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-N'-octadecylbut-2-enimidamide?
The IUPAC name of (E)-2-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-N'-octadecylbut-2-enimidamide (CID 137414430) is (E)-2-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-N'-octadecylbut-2-enimidamide.
What is the SMILES notation for (E)-2-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-N'-octadecylbut-2-enimidamide?
The canonical SMILES for (E)-2-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-N'-octadecylbut-2-enimidamide is C/C=C(C1=CCCC(F)=C1C)/C(N)=N/CCCCCCCCCCCCCCCCCC.
What is the InChIKey of (E)-2-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-N'-octadecylbut-2-enimidamide?
The InChIKey is NNCAOOJHKXYIBD-MBAGFTIUSA-N. The full InChI is InChI=1S/C29H51FN2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32-29(31)26(5-2)27-22-21-23-28(30)25(27)3/h5,22H,4,6-21,23-24H2,1-3H3,(H2,31,32)/b26-5+.
What are the key properties of (E)-2-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-N'-octadecylbut-2-enimidamide?
(E)-2-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-N'-octadecylbut-2-enimidamide has a molecular weight of 446.74 g/mol, XLogP of 9.52, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-N'-octadecylbut-2-enimidamide is sourced from PubChem (CID 137414430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).